Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -0.93518 0. H -0.49575 -1.90072 -0.14113 C -0.90958 0.21741 0. H -1.9639 -0.04031 0.14113 C -0.5404 1.49134 -0.15424 C 1.32493 -0.87224 0.15425 H 1.87071 0.04953 0.29711 H 1.96091 -1.74554 0.14828 H -1.24194 2.31289 -0.14827 H 0.48299 1.80788 -0.2971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(1,3) 1.4683 estimate D2E/DX2 ! ! R3 R(1,6) 1.3354 estimate D2E/DX2 ! ! R4 R(3,4) 1.0945 estimate D2E/DX2 ! ! R5 R(3,5) 1.3353 estimate D2E/DX2 ! ! R6 R(5,9) 1.0803 estimate D2E/DX2 ! ! R7 R(5,10) 1.0807 estimate D2E/DX2 ! ! R8 R(6,7) 1.0807 estimate D2E/DX2 ! ! R9 R(6,8) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3247 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.3894 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.2858 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.3251 estimate D2E/DX2 ! ! A5 A(1,3,5) 125.2857 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.3892 estimate D2E/DX2 ! ! A7 A(3,5,9) 123.0476 estimate D2E/DX2 ! ! A8 A(3,5,10) 123.8161 estimate D2E/DX2 ! ! A9 A(9,5,10) 113.1363 estimate D2E/DX2 ! ! A10 A(1,6,7) 123.8165 estimate D2E/DX2 ! ! A11 A(1,6,8) 123.0479 estimate D2E/DX2 ! ! A12 A(7,6,8) 113.1356 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 16.27 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -163.73 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -163.73 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 16.27 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,9) -180.0 estimate D2E/DX2 ! ! D10 D(1,3,5,10) 0.0 estimate D2E/DX2 ! ! D11 D(4,3,5,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,5,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.935182 0.000000 2 1 0 -0.495749 -1.900724 -0.141131 3 6 0 -0.909582 0.217407 0.000000 4 1 0 -1.963905 -0.040310 0.141129 5 6 0 -0.540402 1.491339 -0.154237 6 6 0 1.324934 -0.872243 0.154246 7 1 0 1.870707 0.049534 0.297115 8 1 0 1.960909 -1.745541 0.148277 9 1 0 -1.241945 2.312889 -0.148267 10 1 0 0.482992 1.807883 -0.297105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094512 0.000000 3 C 1.468265 2.162788 0.000000 4 H 2.162784 2.386691 1.094501 0.000000 5 C 2.490749 3.392382 1.335285 2.111765 0.000000 6 C 1.335366 2.111849 2.490821 3.392454 3.026741 7 H 2.134828 3.097690 2.801155 3.838835 2.845342 8 H 2.126930 2.478509 3.480642 4.279256 4.101886 9 H 3.480571 4.279182 2.126851 2.478412 1.080344 10 H 2.801063 3.838753 2.134747 3.097607 1.080715 6 7 8 9 10 6 C 0.000000 7 H 1.080719 0.000000 8 H 1.080347 1.803492 0.000000 9 H 4.101883 3.874241 5.178520 0.000000 10 H 2.845287 2.317464 3.874200 1.803494 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732069 0.573533 0.054588 2 1 0 1.171134 1.560858 0.228848 3 6 0 -0.732131 0.573488 -0.054589 4 1 0 -1.171258 1.560773 -0.228855 5 6 0 -1.512765 -0.505536 0.041870 6 6 0 1.512818 -0.505508 -0.041869 7 1 0 1.139046 -1.504989 -0.213002 8 1 0 2.588907 -0.463713 0.044356 9 1 0 -2.588853 -0.463803 -0.044355 10 1 0 -1.138925 -1.504986 0.213010 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8505919 5.8094891 4.5693171 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.383409968055 1.083820083764 0.103156432663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.213123223779 2.949594165535 0.432459524006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.383526682625 1.083735781887 -0.103159110303 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.213356466122 2.949433593680 -0.432472826736 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.858710827014 -0.955324580397 0.079122356152 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 2.858811077301 -0.955272451896 -0.079120199306 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.152485802886 -2.844017606047 -0.402516115682 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.892325078571 -0.876291158780 0.083820255667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.892222876017 -0.876460540645 -0.083819145878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.152255977396 -2.844011453884 0.402531433384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6704823099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467885799654E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03406 -0.94082 -0.80860 -0.67778 -0.61955 Alpha occ. eigenvalues -- -0.54966 -0.52374 -0.45993 -0.43868 -0.43201 Alpha occ. eigenvalues -- -0.35264 Alpha virt. eigenvalues -- 0.01214 0.07241 0.16127 0.19082 0.21299 Alpha virt. eigenvalues -- 0.21527 0.21620 0.23095 0.23274 0.23425 Alpha virt. eigenvalues -- 0.24419 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03406 -0.94082 -0.80860 -0.67778 -0.61955 1 1 C 1S 0.50553 0.32663 -0.28957 -0.30690 0.00979 2 1PX -0.05663 0.22354 0.22432 -0.16291 -0.30419 3 1PY -0.09471 -0.10690 -0.24216 -0.13819 -0.30805 4 1PZ -0.01428 -0.00478 -0.00549 -0.04813 -0.04314 5 2 H 1S 0.18013 0.14339 -0.20470 -0.26563 -0.26283 6 3 C 1S 0.50567 -0.32641 -0.28957 0.30688 0.00985 7 1PX 0.05654 0.22358 -0.22431 -0.16296 0.30419 8 1PY -0.09476 0.10690 -0.24218 0.13823 -0.30804 9 1PZ 0.01428 -0.00477 0.00549 -0.04813 0.04314 10 4 H 1S 0.18018 -0.14331 -0.20470 0.26566 -0.26281 11 5 C 1S 0.37103 -0.47566 0.36740 -0.23500 -0.05149 12 1PX 0.11286 -0.02185 -0.09328 0.13448 0.36103 13 1PY 0.10700 -0.10424 -0.13796 0.32520 -0.13899 14 1PZ -0.00852 0.01096 0.00737 -0.04478 0.03457 15 6 C 1S 0.37084 0.47580 0.36743 0.23500 -0.05147 16 1PX -0.11284 -0.02191 0.09328 0.13455 -0.36093 17 1PY 0.10694 0.10427 -0.13794 -0.32515 -0.13904 18 1PZ 0.00852 0.01096 -0.00737 -0.04477 -0.03456 19 7 H 1S 0.14953 0.16943 0.23266 0.26388 0.14161 20 8 H 1S 0.12375 0.21198 0.21988 0.19128 -0.26077 21 9 H 1S 0.12382 -0.21193 0.21987 -0.19125 -0.26084 22 10 H 1S 0.14960 -0.16937 0.23264 -0.26391 0.14159 6 7 8 9 10 O O O O O Eigenvalues -- -0.54966 -0.52374 -0.45993 -0.43868 -0.43201 1 1 C 1S 0.01015 -0.05030 -0.08059 -0.05105 -0.02374 2 1PX 0.30100 0.00397 0.02085 0.41737 -0.03908 3 1PY -0.31019 0.27937 -0.30316 0.15070 -0.20098 4 1PZ -0.00146 0.11446 -0.20455 0.04114 0.49939 5 2 H 1S -0.11457 0.16863 -0.29217 0.23567 -0.11580 6 3 C 1S 0.01013 0.05029 0.08060 -0.05103 0.02374 7 1PX -0.30096 0.00399 0.02092 -0.41737 -0.03912 8 1PY -0.31024 -0.27932 0.30312 0.15072 0.20099 9 1PZ 0.00147 0.11447 -0.20456 -0.04121 0.49948 10 4 H 1S -0.11460 -0.16860 0.29212 0.23572 0.11580 11 5 C 1S -0.01639 0.03569 -0.02891 0.00301 -0.02803 12 1PX 0.12541 0.48630 0.13614 0.32579 -0.05473 13 1PY 0.44061 -0.01670 -0.39071 -0.12284 -0.04044 14 1PZ -0.06292 0.08315 -0.04513 0.04648 0.43130 15 6 C 1S -0.01638 -0.03569 0.02892 0.00302 0.02804 16 1PX -0.12541 0.48637 0.13620 -0.32572 -0.05475 17 1PY 0.44061 0.01672 0.39076 -0.12277 0.04046 18 1PZ 0.06292 0.08314 -0.04510 -0.04650 0.43118 19 7 H 1S -0.27983 -0.14345 -0.28753 0.21053 -0.05727 20 8 H 1S -0.08685 0.33518 0.13134 -0.27479 0.00101 21 9 H 1S -0.08688 -0.33513 -0.13127 -0.27484 -0.00102 22 10 H 1S -0.27983 0.14344 0.28747 0.21061 0.05728 11 12 13 14 15 O V V V V Eigenvalues -- -0.35264 0.01214 0.07241 0.16127 0.19082 1 1 C 1S 0.00133 0.00499 -0.00220 -0.27645 -0.02299 2 1PX -0.02618 0.03163 0.03668 0.58285 0.02117 3 1PY -0.04035 0.06243 0.08735 0.02562 -0.39622 4 1PZ 0.42387 -0.43400 -0.55439 0.04348 -0.08422 5 2 H 1S 0.02259 0.01852 -0.02733 -0.05737 0.39905 6 3 C 1S 0.00133 -0.00499 -0.00219 0.27643 -0.02310 7 1PX 0.02617 0.03163 -0.03669 0.58286 -0.02110 8 1PY -0.04033 -0.06242 0.08736 -0.02557 -0.39617 9 1PZ -0.42374 -0.43391 0.55446 0.04348 0.08423 10 4 H 1S 0.02259 -0.01852 -0.02733 0.05737 0.39913 11 5 C 1S -0.00929 0.00935 0.01359 -0.00958 -0.09418 12 1PX 0.03005 -0.03262 0.04159 0.14035 -0.02470 13 1PY -0.08915 0.09175 -0.04381 -0.00682 -0.31776 14 1PZ -0.55547 0.54479 -0.42317 0.01328 0.03045 15 6 C 1S -0.00928 -0.00935 0.01360 0.00958 -0.09426 16 1PX -0.03005 -0.03262 -0.04158 0.14032 0.02479 17 1PY -0.08915 -0.09176 -0.04379 0.00685 -0.31782 18 1PZ 0.55558 0.54486 0.42308 0.01328 -0.03046 19 7 H 1S 0.00245 -0.00025 0.00179 0.09346 -0.23999 20 8 H 1S 0.00400 0.00289 -0.00367 -0.22196 0.08166 21 9 H 1S 0.00400 -0.00289 -0.00367 0.22199 0.08166 22 10 H 1S 0.00245 0.00025 0.00179 -0.09347 -0.24003 16 17 18 19 20 V V V V V Eigenvalues -- 0.21299 0.21527 0.21620 0.23095 0.23274 1 1 C 1S -0.32092 -0.33052 -0.25682 -0.04878 -0.03985 2 1PX 0.00884 -0.15722 -0.16182 -0.06465 0.23733 3 1PY -0.24713 0.29472 0.15622 0.13110 0.13163 4 1PZ -0.02596 0.01708 0.01836 0.02343 0.03362 5 2 H 1S 0.45020 0.05900 0.10459 -0.04155 -0.15789 6 3 C 1S 0.32045 0.32742 -0.26109 -0.04900 0.04018 7 1PX 0.00913 -0.15521 0.16352 0.06471 0.23708 8 1PY 0.24730 -0.29299 0.15913 0.13116 -0.13147 9 1PZ -0.02597 0.01689 -0.01851 -0.02343 0.03357 10 4 H 1S -0.44991 -0.05758 0.10597 -0.04143 0.15748 11 5 C 1S -0.11666 -0.17472 0.11231 0.43712 0.18900 12 1PX -0.14717 -0.18293 0.44956 -0.05837 -0.37444 13 1PY 0.12226 -0.41551 0.09474 -0.14525 0.07816 14 1PZ -0.03308 0.05211 0.02293 0.01835 -0.03766 15 6 C 1S 0.11688 0.17625 0.11021 0.43714 -0.18908 16 1PX -0.14782 -0.18795 -0.44724 0.05851 -0.37463 17 1PY -0.12213 0.41655 0.09014 -0.14551 -0.07857 18 1PZ -0.03312 0.05185 -0.02347 -0.01837 -0.03773 19 7 H 1S -0.27853 0.18943 -0.17485 -0.38017 -0.06101 20 8 H 1S 0.06212 0.00993 0.34252 -0.33699 0.46008 21 9 H 1S -0.06165 -0.00630 0.34276 -0.33689 -0.45982 22 10 H 1S 0.27823 -0.19157 -0.17303 -0.37997 0.06070 21 22 V V Eigenvalues -- 0.23425 0.24419 1 1 C 1S -0.29610 0.02262 2 1PX -0.23654 -0.00407 3 1PY -0.10120 0.29967 4 1PZ -0.03497 0.03130 5 2 H 1S 0.33828 -0.21738 6 3 C 1S -0.29627 -0.02248 7 1PX 0.23690 -0.00415 8 1PY -0.10133 -0.29975 9 1PZ 0.03502 0.03131 10 4 H 1S 0.33863 0.21732 11 5 C 1S 0.10908 -0.36781 12 1PX -0.13687 -0.07870 13 1PY 0.31708 0.16176 14 1PZ -0.05585 -0.02700 15 6 C 1S 0.10883 0.36762 16 1PX 0.13650 -0.07865 17 1PY 0.31679 -0.16183 18 1PZ 0.05578 -0.02701 19 7 H 1S 0.22008 -0.41096 20 8 H 1S -0.21795 -0.15549 21 9 H 1S -0.21845 0.15558 22 10 H 1S 0.22029 0.41104 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10535 2 1PX 0.01442 0.98006 3 1PY 0.06195 0.03318 1.04787 4 1PZ 0.00896 0.00356 0.01261 0.98024 5 2 H 1S 0.56153 0.32310 0.72790 0.12532 0.86186 6 3 C 1S 0.26380 -0.47375 -0.02872 -0.03938 -0.02305 7 1PX 0.47376 -0.66604 -0.02817 -0.06984 -0.02541 8 1PY -0.02869 0.02811 0.08447 0.00954 0.00658 9 1PZ 0.03938 -0.06984 -0.00954 0.24664 0.00798 10 4 H 1S -0.02305 0.02540 0.00659 -0.00798 -0.01137 11 5 C 1S -0.00341 0.01245 0.01071 0.00140 0.03893 12 1PX -0.02052 0.03183 -0.00199 0.00680 0.03466 13 1PY 0.00548 0.01209 0.00522 0.00880 0.03458 14 1PZ -0.00663 -0.00220 -0.01489 0.00277 -0.03157 15 6 C 1S 0.32464 0.28218 -0.42009 -0.03692 -0.00885 16 1PX -0.30973 -0.11142 0.35930 -0.03037 0.00410 17 1PY 0.40763 0.34384 -0.34721 -0.16182 -0.02419 18 1PZ 0.03278 -0.02871 -0.16413 0.94212 -0.00553 19 7 H 1S 0.00426 -0.01043 0.01666 0.00174 0.08895 20 8 H 1S -0.01490 0.00191 0.01052 0.00115 -0.02257 21 9 H 1S 0.05292 -0.07912 -0.00758 -0.00602 -0.01300 22 10 H 1S -0.02002 0.02743 0.00061 0.00064 0.00648 6 7 8 9 10 6 3 C 1S 1.10533 7 1PX -0.01442 0.98007 8 1PY 0.06195 -0.03318 1.04788 9 1PZ -0.00896 0.00356 -0.01261 0.98024 10 4 H 1S 0.56152 -0.32313 0.72789 -0.12533 0.86186 11 5 C 1S 0.32466 -0.28216 -0.42012 0.03693 -0.00884 12 1PX 0.30971 -0.11135 -0.35928 -0.03038 -0.00409 13 1PY 0.40766 -0.34382 -0.34723 0.16183 -0.02418 14 1PZ -0.03278 -0.02871 0.16413 0.94212 0.00553 15 6 C 1S -0.00341 -0.01246 0.01071 -0.00140 0.03893 16 1PX 0.02052 0.03183 0.00199 0.00680 -0.03466 17 1PY 0.00548 -0.01210 0.00522 -0.00880 0.03459 18 1PZ 0.00663 -0.00220 0.01490 0.00277 0.03157 19 7 H 1S -0.02002 -0.02742 0.00061 -0.00064 0.00647 20 8 H 1S 0.05291 0.07911 -0.00757 0.00602 -0.01300 21 9 H 1S -0.01489 -0.00192 0.01051 -0.00115 -0.02257 22 10 H 1S 0.00427 0.01042 0.01665 -0.00174 0.08896 11 12 13 14 15 11 5 C 1S 1.12007 12 1PX -0.03719 1.10225 13 1PY -0.05120 -0.05153 1.07633 14 1PZ 0.00317 0.01163 -0.01509 1.02618 15 6 C 1S -0.01768 -0.01220 0.00875 0.01321 1.12009 16 1PX 0.01220 0.00428 -0.00085 0.00607 0.03719 17 1PY 0.00875 0.00085 -0.00846 0.05254 -0.05119 18 1PZ -0.01322 0.00607 -0.05254 -0.23802 -0.00317 19 7 H 1S 0.00213 0.01176 0.00010 -0.00449 0.55335 20 8 H 1S 0.00608 0.00185 -0.00513 -0.00369 0.55666 21 9 H 1S 0.55665 -0.80579 0.06224 -0.06825 0.00608 22 10 H 1S 0.55334 0.30772 -0.74071 0.12997 0.00213 16 17 18 19 20 16 1PX 1.10224 17 1PY 0.05154 1.07632 18 1PZ 0.01163 0.01509 1.02618 19 7 H 1S -0.30769 -0.74072 -0.12996 0.84810 20 8 H 1S 0.80578 0.06230 0.06825 -0.00064 0.85170 21 9 H 1S -0.00185 -0.00513 0.00369 -0.00261 0.00740 22 10 H 1S -0.01176 0.00010 0.00449 0.02869 -0.00261 21 22 21 9 H 1S 0.85170 22 10 H 1S -0.00064 0.84810 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10535 2 1PX 0.00000 0.98006 3 1PY 0.00000 0.00000 1.04787 4 1PZ 0.00000 0.00000 0.00000 0.98024 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86186 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10533 7 1PX 0.00000 0.98007 8 1PY 0.00000 0.00000 1.04788 9 1PZ 0.00000 0.00000 0.00000 0.98024 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86186 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12007 12 1PX 0.00000 1.10225 13 1PY 0.00000 0.00000 1.07633 14 1PZ 0.00000 0.00000 0.00000 1.02618 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12009 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.10224 17 1PY 0.00000 1.07632 18 1PZ 0.00000 0.00000 1.02618 19 7 H 1S 0.00000 0.00000 0.00000 0.84810 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85170 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85170 22 10 H 1S 0.00000 0.84810 Gross orbital populations: 1 1 1 C 1S 1.10535 2 1PX 0.98006 3 1PY 1.04787 4 1PZ 0.98024 5 2 H 1S 0.86186 6 3 C 1S 1.10533 7 1PX 0.98007 8 1PY 1.04788 9 1PZ 0.98024 10 4 H 1S 0.86186 11 5 C 1S 1.12007 12 1PX 1.10225 13 1PY 1.07633 14 1PZ 1.02618 15 6 C 1S 1.12009 16 1PX 1.10224 17 1PY 1.07632 18 1PZ 1.02618 19 7 H 1S 0.84810 20 8 H 1S 0.85170 21 9 H 1S 0.85170 22 10 H 1S 0.84810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113515 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861859 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113518 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324830 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324824 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848100 0.000000 0.000000 0.000000 8 H 0.000000 0.851702 0.000000 0.000000 9 H 0.000000 0.000000 0.851699 0.000000 10 H 0.000000 0.000000 0.000000 0.848095 Mulliken charges: 1 1 C -0.113515 2 H 0.138141 3 C -0.113518 4 H 0.138142 5 C -0.324830 6 C -0.324824 7 H 0.151900 8 H 0.148298 9 H 0.148301 10 H 0.151905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024626 3 C 0.024624 5 C -0.024624 6 C -0.024626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0841 Z= 0.0000 Tot= 0.0841 N-N= 7.067048230987D+01 E-N=-1.144583791005D+02 KE=-1.311406241054D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034061 -1.013999 2 O -0.940817 -0.918557 3 O -0.808596 -0.794485 4 O -0.677781 -0.667440 5 O -0.619545 -0.582919 6 O -0.549663 -0.480691 7 O -0.523738 -0.491280 8 O -0.459932 -0.446385 9 O -0.438682 -0.426230 10 O -0.432014 -0.399373 11 O -0.352643 -0.335672 12 V 0.012140 -0.245976 13 V 0.072405 -0.206247 14 V 0.161270 -0.165042 15 V 0.190821 -0.191206 16 V 0.212986 -0.225101 17 V 0.215274 -0.132797 18 V 0.216202 -0.165142 19 V 0.230950 -0.221944 20 V 0.232739 -0.178778 21 V 0.234247 -0.178328 22 V 0.244190 -0.192354 Total kinetic energy from orbitals=-1.311406241054D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681525 -0.000142582 -0.000935495 2 1 -0.000198165 -0.000030471 0.000147699 3 6 0.000000943 0.000594969 0.000947628 4 1 -0.000084434 -0.000192750 -0.000146120 5 6 0.000252703 -0.000423299 0.000126348 6 6 -0.000454987 0.000339206 -0.000138341 7 1 -0.000123442 0.000003358 0.000257206 8 1 -0.000032928 -0.000012720 0.000130212 9 1 -0.000020868 -0.000021164 -0.000130849 10 1 -0.000020348 -0.000114546 -0.000258289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947628 RMS 0.000343398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647228 RMS 0.000286213 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01186 0.02113 0.02113 0.02944 0.02944 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34296 0.34298 0.35908 0.35908 0.35949 Eigenvalues --- 0.35952 0.35953 0.58256 0.58275 RFO step: Lambda=-4.41276342D-05 EMin= 1.18574647D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01208202 RMS(Int)= 0.00009764 Iteration 2 RMS(Cart)= 0.00015344 RMS(Int)= 0.00001309 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06833 0.00010 0.00000 0.00028 0.00028 2.06861 R2 2.77462 -0.00020 0.00000 -0.00056 -0.00056 2.77406 R3 2.52348 -0.00056 0.00000 -0.00097 -0.00097 2.52251 R4 2.06831 0.00011 0.00000 0.00031 0.00031 2.06862 R5 2.52332 -0.00044 0.00000 -0.00076 -0.00076 2.52256 R6 2.04155 0.00000 0.00000 -0.00001 -0.00001 2.04154 R7 2.04226 -0.00002 0.00000 -0.00005 -0.00005 2.04220 R8 2.04226 -0.00003 0.00000 -0.00007 -0.00007 2.04219 R9 2.04156 -0.00001 0.00000 -0.00003 -0.00003 2.04153 A1 1.99534 0.00017 0.00000 0.00048 0.00046 1.99580 A2 2.10119 0.00048 0.00000 0.00246 0.00243 2.10362 A3 2.18665 -0.00065 0.00000 -0.00294 -0.00297 2.18368 A4 1.99535 0.00016 0.00000 0.00045 0.00042 1.99577 A5 2.18665 -0.00064 0.00000 -0.00293 -0.00295 2.18370 A6 2.10119 0.00048 0.00000 0.00248 0.00246 2.10364 A7 2.14759 0.00005 0.00000 0.00029 0.00027 2.14786 A8 2.16100 -0.00012 0.00000 -0.00072 -0.00074 2.16026 A9 1.97460 0.00007 0.00000 0.00043 0.00041 1.97501 A10 2.16101 -0.00012 0.00000 -0.00074 -0.00075 2.16025 A11 2.14759 0.00004 0.00000 0.00027 0.00025 2.14785 A12 1.97459 0.00007 0.00000 0.00047 0.00045 1.97504 D1 0.28397 -0.00009 0.00000 0.00303 0.00303 0.28700 D2 -2.85763 0.00019 0.00000 0.01611 0.01611 -2.84152 D3 -2.85763 0.00019 0.00000 0.01611 0.01611 -2.84152 D4 0.28397 0.00047 0.00000 0.02919 0.02918 0.31315 D5 3.14159 0.00037 0.00000 0.01462 0.01463 -3.12697 D6 0.00000 0.00003 0.00000 0.00303 0.00303 0.00303 D7 0.00000 0.00008 0.00000 0.00080 0.00080 0.00080 D8 3.14159 -0.00026 0.00000 -0.01079 -0.01079 3.13080 D9 3.14159 -0.00026 0.00000 -0.01079 -0.01079 3.13080 D10 0.00000 0.00008 0.00000 0.00080 0.00079 0.00079 D11 0.00000 0.00003 0.00000 0.00303 0.00304 0.00304 D12 3.14159 0.00037 0.00000 0.01462 0.01462 -3.12697 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.037024 0.001800 NO RMS Displacement 0.012078 0.001200 NO Predicted change in Energy=-2.209267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000357 -0.934694 -0.007560 2 1 0 -0.495767 -1.899298 -0.154820 3 6 0 -0.908996 0.217597 0.007568 4 1 0 -1.962497 -0.040755 0.154835 5 6 0 -0.539094 1.489888 -0.154778 6 6 0 1.323755 -0.870648 0.154780 7 1 0 1.865277 0.050444 0.316697 8 1 0 1.961361 -1.742726 0.147276 9 1 0 -1.239078 2.312747 -0.147273 10 1 0 0.482642 1.802499 -0.316697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094662 0.000000 3 C 1.467967 2.162954 0.000000 4 H 2.162937 2.387753 1.094667 0.000000 5 C 2.488228 3.389462 1.334882 2.113008 0.000000 6 C 1.334855 2.112968 2.488198 3.389421 3.022939 7 H 2.133908 3.098120 2.796443 3.832280 2.841705 8 H 2.126600 2.480576 3.478698 4.277081 4.097964 9 H 3.478734 4.277135 2.126637 2.480640 1.080339 10 H 2.796496 3.832334 2.133945 3.098165 1.080688 6 7 8 9 10 6 C 0.000000 7 H 1.080682 0.000000 8 H 1.080333 1.803717 0.000000 9 H 4.097970 3.869148 5.174595 0.000000 10 H 2.841738 2.320036 3.869173 1.803712 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731417 0.573148 0.061486 2 1 0 1.169252 1.560169 0.241413 3 6 0 -0.731390 0.573164 -0.061485 4 1 0 -1.169175 1.560213 -0.241412 5 6 0 -1.510845 -0.505383 0.043858 6 6 0 1.510821 -0.505402 -0.043859 7 1 0 1.136175 -1.501106 -0.233825 8 1 0 2.586926 -0.465683 0.042970 9 1 0 -2.586955 -0.465643 -0.042971 10 1 0 -1.136241 -1.501110 0.233821 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8358358 5.8198688 4.5794911 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6885492731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000013 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467648358499E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059788 -0.000493031 0.000233332 2 1 0.000005152 0.000088135 -0.000321966 3 6 -0.000461242 0.000203729 -0.000237753 4 1 0.000089531 -0.000010234 0.000321124 5 6 0.000029909 0.000085416 -0.000567443 6 6 0.000121385 0.000010905 0.000571656 7 1 0.000022961 0.000052122 -0.000103241 8 1 0.000049255 0.000019201 -0.000202679 9 1 0.000031050 0.000037740 0.000203061 10 1 0.000052211 0.000006018 0.000103908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571656 RMS 0.000232476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411613 RMS 0.000154590 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.37D-05 DEPred=-2.21D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 5.0454D-01 1.3727D-01 Trust test= 1.07D+00 RLast= 4.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00598 0.02115 0.02393 0.02898 0.02944 Eigenvalues --- 0.02945 0.04901 0.15814 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.20904 0.22000 Eigenvalues --- 0.34297 0.34326 0.35908 0.35909 0.35952 Eigenvalues --- 0.35953 0.36854 0.58267 0.59746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.75072381D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08127 -0.08127 Iteration 1 RMS(Cart)= 0.01788000 RMS(Int)= 0.00014861 Iteration 2 RMS(Cart)= 0.00021740 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06861 -0.00004 0.00002 0.00006 0.00008 2.06869 R2 2.77406 0.00041 -0.00005 0.00089 0.00085 2.77490 R3 2.52251 0.00023 -0.00008 -0.00017 -0.00025 2.52226 R4 2.06862 -0.00004 0.00003 0.00007 0.00009 2.06871 R5 2.52256 0.00019 -0.00006 -0.00012 -0.00019 2.52237 R6 2.04154 0.00001 0.00000 0.00002 0.00002 2.04157 R7 2.04220 0.00004 0.00000 0.00007 0.00007 2.04227 R8 2.04219 0.00004 -0.00001 0.00008 0.00007 2.04226 R9 2.04153 0.00001 0.00000 0.00003 0.00003 2.04156 A1 1.99580 0.00003 0.00004 0.00034 0.00037 1.99617 A2 2.10362 0.00014 0.00020 0.00229 0.00248 2.10611 A3 2.18368 -0.00017 -0.00024 -0.00265 -0.00289 2.18079 A4 1.99577 0.00004 0.00003 0.00035 0.00038 1.99615 A5 2.18370 -0.00017 -0.00024 -0.00265 -0.00289 2.18080 A6 2.10364 0.00014 0.00020 0.00228 0.00248 2.10612 A7 2.14786 0.00003 0.00002 0.00041 0.00043 2.14829 A8 2.16026 -0.00003 -0.00006 -0.00065 -0.00071 2.15955 A9 1.97501 0.00000 0.00003 0.00026 0.00029 1.97530 A10 2.16025 -0.00003 -0.00006 -0.00065 -0.00071 2.15954 A11 2.14785 0.00004 0.00002 0.00042 0.00043 2.14828 A12 1.97504 0.00000 0.00004 0.00026 0.00029 1.97533 D1 0.28700 0.00035 0.00025 0.02856 0.02881 0.31581 D2 -2.84152 0.00023 0.00131 0.03044 0.03175 -2.80977 D3 -2.84152 0.00023 0.00131 0.03044 0.03175 -2.80977 D4 0.31315 0.00010 0.00237 0.03232 0.03468 0.34783 D5 -3.12697 -0.00016 0.00119 0.00232 0.00351 -3.12346 D6 0.00303 0.00011 0.00025 0.00515 0.00539 0.00843 D7 0.00080 -0.00003 0.00006 0.00032 0.00038 0.00118 D8 3.13080 0.00024 -0.00088 0.00314 0.00227 3.13306 D9 3.13080 0.00024 -0.00088 0.00314 0.00226 3.13306 D10 0.00079 -0.00003 0.00006 0.00032 0.00039 0.00118 D11 0.00304 0.00011 0.00025 0.00514 0.00539 0.00842 D12 -3.12697 -0.00016 0.00119 0.00232 0.00351 -3.12346 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.051930 0.001800 NO RMS Displacement 0.017878 0.001200 NO Predicted change in Energy=-1.553800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000650 -0.934650 -0.013493 2 1 0 -0.494347 -1.896995 -0.178573 3 6 0 -0.908880 0.217854 0.013505 4 1 0 -1.959927 -0.039924 0.178589 5 6 0 -0.538796 1.488279 -0.161721 6 6 0 1.322242 -0.869989 0.161724 7 1 0 1.859145 0.050013 0.344175 8 1 0 1.962863 -1.739711 0.143401 9 1 0 -1.235792 2.313518 -0.143402 10 1 0 0.480803 1.796657 -0.344177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094706 0.000000 3 C 1.468414 2.163635 0.000000 4 H 2.163629 2.392530 1.094716 0.000000 5 C 2.486676 3.385608 1.334783 2.114434 0.000000 6 C 1.334723 2.114365 2.486619 3.385546 3.021507 7 H 2.133422 3.098875 2.792754 3.823718 2.841595 8 H 2.126739 2.483201 3.477908 4.275371 4.095280 9 H 3.477968 4.275441 2.126804 2.483292 1.080351 10 H 2.792836 3.823794 2.133488 3.098947 1.080725 6 7 8 9 10 6 C 0.000000 7 H 1.080720 0.000000 8 H 1.080346 1.803934 0.000000 9 H 4.095284 3.865207 5.171297 0.000000 10 H 2.841646 2.329039 3.865246 1.803928 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731047 0.572712 0.068315 2 1 0 1.166265 1.557446 0.266473 3 6 0 -0.730997 0.572746 -0.068314 4 1 0 -1.166154 1.557519 -0.266466 5 6 0 -1.509979 -0.504780 0.049029 6 6 0 1.509936 -0.504807 -0.049031 7 1 0 1.135051 -1.496206 -0.260087 8 1 0 2.585144 -0.468923 0.049912 9 1 0 -2.585190 -0.468852 -0.049910 10 1 0 -1.135158 -1.496210 0.260081 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8196745 5.8217901 4.5870227 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6942875533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000018 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467353825235E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225925 -0.000365149 0.000427862 2 1 0.000142987 0.000184377 -0.000419318 3 6 -0.000394924 -0.000060973 -0.000438070 4 1 0.000219306 0.000103080 0.000417780 5 6 -0.000127048 0.000183836 -0.000379266 6 6 0.000223647 -0.000162542 0.000388844 7 1 0.000065212 0.000034557 -0.000106195 8 1 0.000023333 0.000023943 -0.000088832 9 1 0.000029434 0.000009516 0.000089668 10 1 0.000043978 0.000049355 0.000107527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438070 RMS 0.000234850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404871 RMS 0.000162252 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.95D-05 DEPred=-1.55D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 5.0454D-01 1.9382D-01 Trust test= 1.90D+00 RLast= 6.46D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00036 0.02116 0.02582 0.02944 0.02945 Eigenvalues --- 0.03520 0.04358 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16349 0.22000 0.30789 Eigenvalues --- 0.34297 0.35887 0.35908 0.35923 0.35953 Eigenvalues --- 0.36268 0.39567 0.58278 0.61768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.14503261D-05. DidBck=F Rises=F RFO-DIIS coefs: 8.66847 -6.88702 -0.78146 Iteration 1 RMS(Cart)= 0.12669506 RMS(Int)= 0.12161063 Iteration 2 RMS(Cart)= 0.11179282 RMS(Int)= 0.05171769 Iteration 3 RMS(Cart)= 0.08384814 RMS(Int)= 0.00266025 Iteration 4 RMS(Cart)= 0.00377985 RMS(Int)= 0.00019262 Iteration 5 RMS(Cart)= 0.00000566 RMS(Int)= 0.00019260 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06869 -0.00016 0.00086 -0.00212 -0.00126 2.06743 R2 2.77490 0.00036 0.00604 0.00651 0.01256 2.78746 R3 2.52226 0.00033 -0.00267 -0.00066 -0.00333 2.51894 R4 2.06871 -0.00017 0.00095 -0.00215 -0.00120 2.06751 R5 2.52237 0.00024 -0.00203 -0.00077 -0.00279 2.51958 R6 2.04157 -0.00001 0.00018 -0.00021 -0.00004 2.04153 R7 2.04227 0.00004 0.00050 0.00067 0.00117 2.04345 R8 2.04226 0.00004 0.00050 0.00072 0.00122 2.04349 R9 2.04156 0.00000 0.00018 -0.00016 0.00002 2.04158 A1 1.99617 -0.00007 0.00319 0.00080 0.00371 1.99988 A2 2.10611 -0.00011 0.02095 0.01193 0.03257 2.13868 A3 2.18079 0.00018 -0.02448 -0.01284 -0.03762 2.14318 A4 1.99615 -0.00006 0.00325 0.00094 0.00391 2.00006 A5 2.18080 0.00018 -0.02450 -0.01289 -0.03768 2.14312 A6 2.10612 -0.00011 0.02091 0.01184 0.03244 2.13856 A7 2.14829 0.00000 0.00353 0.00202 0.00554 2.15383 A8 2.15955 0.00003 -0.00602 -0.00319 -0.00922 2.15033 A9 1.97530 -0.00003 0.00256 0.00114 0.00369 1.97899 A10 2.15954 0.00003 -0.00604 -0.00314 -0.00919 2.15035 A11 2.14828 0.00000 0.00353 0.00207 0.00559 2.15387 A12 1.97533 -0.00003 0.00259 0.00103 0.00361 1.97894 D1 0.31581 0.00040 0.22332 0.27845 0.50221 0.81802 D2 -2.80977 0.00024 0.25605 0.28656 0.54262 -2.26715 D3 -2.80977 0.00024 0.25605 0.28657 0.54261 -2.26716 D4 0.34783 0.00008 0.28878 0.29468 0.58302 0.93086 D5 -3.12346 -0.00019 0.03833 0.01814 0.05667 -3.06679 D6 0.00843 -0.00001 0.04373 0.01381 0.05774 0.06617 D7 0.00118 -0.00001 0.00354 0.00942 0.01276 0.01394 D8 3.13306 0.00017 0.00894 0.00509 0.01383 -3.13629 D9 3.13306 0.00017 0.00891 0.00512 0.01383 -3.13629 D10 0.00118 -0.00001 0.00358 0.00942 0.01280 0.01398 D11 0.00842 -0.00001 0.04370 0.01383 0.05773 0.06616 D12 -3.12346 -0.00019 0.03837 0.01813 0.05670 -3.06676 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.850718 0.001800 NO RMS Displacement 0.302620 0.001200 NO Predicted change in Energy=-2.591438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032598 -0.903351 -0.110249 2 1 0 -0.441738 -1.775688 -0.569544 3 6 0 -0.870989 0.241500 0.110301 4 1 0 -1.829779 -0.017008 0.569547 5 6 0 -0.573682 1.481537 -0.279083 6 6 0 1.307440 -0.902389 0.279067 7 1 0 1.768663 -0.071060 0.794355 8 1 0 1.979072 -1.733218 0.118443 9 1 0 -1.225701 2.327820 -0.118476 10 1 0 0.342075 1.736911 -0.794334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094037 0.000000 3 C 1.475058 2.171518 0.000000 4 H 2.171676 2.513392 1.094080 0.000000 5 C 2.466531 3.272811 1.333306 2.131570 0.000000 6 C 1.332963 2.131295 2.466276 3.272678 3.087597 7 H 2.127191 3.106743 2.744702 3.605863 3.008224 8 H 2.128319 2.517032 3.467337 4.201930 4.124225 9 H 3.467543 4.202004 2.128589 2.517242 1.080332 10 H 2.744947 3.606001 2.127474 3.106985 1.081347 6 7 8 9 10 6 C 0.000000 7 H 1.081367 0.000000 8 H 1.080355 1.806626 0.000000 9 H 4.124208 3.943869 5.178681 0.000000 10 H 3.008325 2.797829 3.943946 1.806621 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713754 0.532475 0.186152 2 1 0 1.054421 1.445198 0.683947 3 6 0 -0.713551 0.532658 -0.186132 4 1 0 -1.054218 1.445493 -0.683817 5 6 0 -1.539341 -0.468890 0.118296 6 6 0 1.539177 -0.468908 -0.118316 7 1 0 1.228320 -1.345933 -0.669271 8 1 0 2.584715 -0.481516 0.153452 9 1 0 -2.584863 -0.481252 -0.153453 10 1 0 -1.228609 -1.346002 0.669141 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5431341 5.5599430 4.6689385 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6207759111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000018 0.004638 0.000020 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468292006995E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002544426 0.000383342 0.004598760 2 1 0.001520226 0.001284590 -0.001512066 3 6 -0.000150770 -0.002124939 -0.004719255 4 1 0.001641018 0.001190001 0.001493314 5 6 -0.001381126 0.000248520 0.001021146 6 6 0.000355673 -0.001401658 -0.000892653 7 1 0.000584386 0.000365708 -0.001131547 8 1 -0.000316698 -0.000122517 0.000641265 9 1 -0.000195288 -0.000292224 -0.000636747 10 1 0.000487005 0.000469177 0.001137782 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719255 RMS 0.001608609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002704300 RMS 0.001085247 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 9.38D-05 DEPred=-2.59D-04 R=-3.62D-01 Trust test=-3.62D-01 RLast= 1.10D+00 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51225. Iteration 1 RMS(Cart)= 0.11376723 RMS(Int)= 0.02810882 Iteration 2 RMS(Cart)= 0.04420177 RMS(Int)= 0.00081953 Iteration 3 RMS(Cart)= 0.00127382 RMS(Int)= 0.00004419 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00004419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06743 -0.00105 0.00065 0.00000 0.00065 2.06808 R2 2.78746 -0.00090 -0.00643 0.00000 -0.00643 2.78102 R3 2.51894 0.00019 0.00170 0.00000 0.00170 2.52064 R4 2.06751 -0.00109 0.00062 0.00000 0.00062 2.06813 R5 2.51958 -0.00029 0.00143 0.00000 0.00143 2.52101 R6 2.04153 -0.00021 0.00002 0.00000 0.00002 2.04155 R7 2.04345 -0.00002 -0.00060 0.00000 -0.00060 2.04285 R8 2.04349 -0.00001 -0.00063 0.00000 -0.00063 2.04286 R9 2.04158 -0.00020 -0.00001 0.00000 -0.00001 2.04157 A1 1.99988 -0.00074 -0.00190 0.00000 -0.00184 1.99804 A2 2.13868 -0.00190 -0.01669 0.00000 -0.01662 2.12206 A3 2.14318 0.00270 0.01927 0.00000 0.01933 2.16251 A4 2.00006 -0.00074 -0.00200 0.00000 -0.00194 1.99812 A5 2.14312 0.00270 0.01930 0.00000 0.01937 2.16248 A6 2.13856 -0.00190 -0.01662 0.00000 -0.01655 2.12201 A7 2.15383 -0.00021 -0.00284 0.00000 -0.00284 2.15099 A8 2.15033 0.00038 0.00472 0.00000 0.00472 2.15506 A9 1.97899 -0.00017 -0.00189 0.00000 -0.00189 1.97710 A10 2.15035 0.00039 0.00471 0.00000 0.00471 2.15506 A11 2.15387 -0.00020 -0.00286 0.00000 -0.00286 2.15100 A12 1.97894 -0.00018 -0.00185 0.00000 -0.00185 1.97709 D1 0.81802 0.00105 -0.25725 0.00000 -0.25736 0.56066 D2 -2.26715 -0.00008 -0.27795 0.00000 -0.27795 -2.54511 D3 -2.26716 -0.00008 -0.27795 0.00000 -0.27795 -2.54511 D4 0.93086 -0.00122 -0.29865 0.00000 -0.29855 0.63231 D5 -3.06679 -0.00175 -0.02903 0.00000 -0.02908 -3.09587 D6 0.06617 -0.00123 -0.02958 0.00000 -0.02962 0.03654 D7 0.01394 -0.00047 -0.00654 0.00000 -0.00649 0.00745 D8 -3.13629 0.00005 -0.00709 0.00000 -0.00704 3.13986 D9 -3.13629 0.00005 -0.00709 0.00000 -0.00704 3.13986 D10 0.01398 -0.00047 -0.00656 0.00000 -0.00651 0.00747 D11 0.06616 -0.00123 -0.02957 0.00000 -0.02962 0.03654 D12 -3.06676 -0.00175 -0.02904 0.00000 -0.02909 -3.09585 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.422304 0.001800 NO RMS Displacement 0.156418 0.001200 NO Predicted change in Energy=-2.143779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011128 -0.925452 -0.060672 2 1 0 -0.474295 -1.855325 -0.372713 3 6 0 -0.897487 0.225833 0.060693 4 1 0 -1.914763 -0.030134 0.372711 5 6 0 -0.548372 1.482208 -0.221021 6 6 0 1.314041 -0.877912 0.221023 7 1 0 1.816335 0.013120 0.570881 8 1 0 1.971239 -1.730486 0.129565 9 1 0 -1.224864 2.319546 -0.129573 10 1 0 0.434998 1.763656 -0.570866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094380 0.000000 3 C 1.471655 2.167522 0.000000 4 H 2.167595 2.441706 1.094406 0.000000 5 C 2.477010 3.341799 1.334063 2.122903 0.000000 6 C 1.333865 2.122735 2.476856 3.341693 3.038775 7 H 2.130388 3.102973 2.769543 3.736608 2.894334 8 H 2.127512 2.499700 3.472970 4.248686 4.097897 9 H 3.473102 4.248766 2.127677 2.499849 1.080342 10 H 2.769705 3.736723 2.130560 3.103127 1.081028 6 7 8 9 10 6 C 0.000000 7 H 1.081036 0.000000 8 H 1.080351 1.805248 0.000000 9 H 4.097889 3.880610 5.165752 0.000000 10 H 2.894422 2.505205 3.880679 1.805242 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725119 0.559635 0.125452 2 1 0 1.125040 1.516725 0.474323 3 6 0 -0.724990 0.559742 -0.125446 4 1 0 -1.124867 1.516894 -0.474278 5 6 0 -1.516953 -0.492602 0.086895 6 6 0 1.516847 -0.492633 -0.086902 7 1 0 1.161060 -1.438906 -0.469813 8 1 0 2.580905 -0.480411 0.099614 9 1 0 -2.581003 -0.480238 -0.099610 10 1 0 -1.161274 -1.438922 0.469771 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9869512 5.7420767 4.6303449 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6810622051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 0.001183 0.000011 Ang= -0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000013 -0.003785 -0.000009 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465859028710E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001533562 0.000393357 0.002094254 2 1 0.000791787 0.000647601 -0.001022396 3 6 0.000073101 -0.001329269 -0.002145429 4 1 0.000837151 0.000627873 0.001014898 5 6 -0.000792915 0.000311820 0.000221160 6 6 0.000372437 -0.000834900 -0.000168242 7 1 0.000255035 0.000095927 -0.000517210 8 1 -0.000116860 -0.000005709 0.000309767 9 1 -0.000033870 -0.000122470 -0.000307540 10 1 0.000147696 0.000215771 0.000520737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145429 RMS 0.000817004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398823 RMS 0.000559038 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.02126 0.02506 0.02944 0.02944 Eigenvalues --- 0.03711 0.04603 0.15995 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16338 0.22002 0.30237 Eigenvalues --- 0.34297 0.35858 0.35908 0.35919 0.35953 Eigenvalues --- 0.36104 0.39409 0.58302 0.59331 RFO step: Lambda=-9.34612539D-05 EMin= 6.25747290D-04 Quartic linear search produced a step of 0.01616. Iteration 1 RMS(Cart)= 0.04137858 RMS(Int)= 0.00076167 Iteration 2 RMS(Cart)= 0.00097000 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06808 -0.00061 -0.00001 -0.00101 -0.00102 2.06706 R2 2.78102 -0.00043 0.00010 0.00024 0.00034 2.78137 R3 2.52064 0.00039 -0.00003 -0.00049 -0.00052 2.52012 R4 2.06813 -0.00064 -0.00001 -0.00104 -0.00105 2.06708 R5 2.52101 0.00011 -0.00002 -0.00065 -0.00067 2.52034 R6 2.04155 -0.00010 0.00000 -0.00017 -0.00017 2.04138 R7 2.04285 0.00002 0.00001 0.00015 0.00016 2.04301 R8 2.04286 0.00003 0.00001 0.00017 0.00018 2.04304 R9 2.04157 -0.00009 0.00000 -0.00016 -0.00016 2.04141 A1 1.99804 -0.00036 0.00003 0.00040 0.00041 1.99845 A2 2.12206 -0.00102 0.00026 0.00225 0.00249 2.12455 A3 2.16251 0.00140 -0.00030 -0.00227 -0.00258 2.15993 A4 1.99812 -0.00035 0.00003 0.00042 0.00043 1.99855 A5 2.16248 0.00140 -0.00030 -0.00227 -0.00259 2.15989 A6 2.12201 -0.00103 0.00026 0.00225 0.00248 2.12449 A7 2.15099 -0.00010 0.00004 0.00056 0.00059 2.15159 A8 2.15506 0.00020 -0.00007 -0.00088 -0.00096 2.15409 A9 1.97710 -0.00009 0.00003 0.00038 0.00040 1.97750 A10 2.15506 0.00021 -0.00007 -0.00086 -0.00094 2.15411 A11 2.15100 -0.00010 0.00004 0.00057 0.00061 2.15161 A12 1.97709 -0.00010 0.00003 0.00035 0.00037 1.97746 D1 0.56066 0.00075 0.00396 0.09070 0.09465 0.65531 D2 -2.54511 0.00019 0.00428 0.07837 0.08265 -2.46246 D3 -2.54511 0.00019 0.00428 0.07836 0.08263 -2.46247 D4 0.63231 -0.00038 0.00460 0.06603 0.07063 0.70294 D5 -3.09587 -0.00079 0.00045 -0.01486 -0.01442 -3.11028 D6 0.03654 -0.00058 0.00045 -0.00670 -0.00625 0.03029 D7 0.00745 -0.00017 0.00010 -0.00171 -0.00161 0.00584 D8 3.13986 0.00004 0.00011 0.00644 0.00656 -3.13677 D9 3.13986 0.00004 0.00011 0.00643 0.00655 -3.13678 D10 0.00747 -0.00017 0.00010 -0.00172 -0.00161 0.00586 D11 0.03654 -0.00058 0.00045 -0.00669 -0.00624 0.03029 D12 -3.09585 -0.00079 0.00045 -0.01484 -0.01440 -3.11025 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.112978 0.001800 NO RMS Displacement 0.041407 0.001200 NO Predicted change in Energy=-4.894959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014750 -0.921588 -0.070285 2 1 0 -0.464186 -1.835869 -0.432498 3 6 0 -0.892908 0.228495 0.070303 4 1 0 -1.893514 -0.024759 0.432470 5 6 0 -0.555215 1.481140 -0.238924 6 6 0 1.311461 -0.884309 0.238934 7 1 0 1.806414 -0.004261 0.625428 8 1 0 1.971755 -1.732139 0.128604 9 1 0 -1.226372 2.320382 -0.128610 10 1 0 0.415774 1.757962 -0.625396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093841 0.000000 3 C 1.471836 2.167536 0.000000 4 H 2.167611 2.463995 1.093853 0.000000 5 C 2.475156 3.323899 1.333708 2.123569 0.000000 6 C 1.333592 2.123490 2.475079 3.323875 3.050930 7 H 2.129686 3.103162 2.765625 3.705012 2.920755 8 H 2.127538 2.501880 3.471856 4.236483 4.104365 9 H 3.471909 4.236472 2.127617 2.501914 1.080254 10 H 2.765675 3.705018 2.129769 3.103221 1.081115 6 7 8 9 10 6 C 0.000000 7 H 1.081128 0.000000 8 H 1.080267 1.805473 0.000000 9 H 4.104354 3.894910 5.168859 0.000000 10 H 2.920774 2.569800 3.894920 1.805479 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722774 0.554162 0.138628 2 1 0 1.108006 1.496514 0.538699 3 6 0 -0.722712 0.554222 -0.138628 4 1 0 -1.107976 1.496592 -0.538656 5 6 0 -1.522422 -0.486865 0.096698 6 6 0 1.522372 -0.486862 -0.096702 7 1 0 1.176050 -1.420579 -0.517499 8 1 0 2.581902 -0.479979 0.113836 9 1 0 -2.581941 -0.479899 -0.113823 10 1 0 -1.176121 -1.420587 0.517472 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1215515 5.6978079 4.6382583 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6695849427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000769 -0.000012 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465181969038E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001190095 0.000498169 0.001057538 2 1 0.000570511 0.000368316 -0.000545929 3 6 0.000237224 -0.001121557 -0.001090123 4 1 0.000504733 0.000469417 0.000542112 5 6 -0.000536254 0.000445600 0.000655351 6 6 0.000460763 -0.000620781 -0.000621341 7 1 0.000194066 0.000013975 -0.000224967 8 1 -0.000163112 -0.000100764 0.000521411 9 1 -0.000137401 -0.000135897 -0.000520216 10 1 0.000059565 0.000183522 0.000226165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190095 RMS 0.000562920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364769 RMS 0.000489027 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.77D-05 DEPred=-4.89D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.5227D-01 5.0399D-01 Trust test= 1.38D+00 RLast= 1.68D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00105 0.02125 0.02399 0.02664 0.02944 Eigenvalues --- 0.02944 0.05884 0.15957 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16190 0.22001 0.25369 Eigenvalues --- 0.34297 0.35034 0.35906 0.35908 0.35953 Eigenvalues --- 0.35973 0.36380 0.58283 0.59135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.11222377D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76165 -0.76165 Iteration 1 RMS(Cart)= 0.02768499 RMS(Int)= 0.00032957 Iteration 2 RMS(Cart)= 0.00041090 RMS(Int)= 0.00001608 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06706 -0.00038 -0.00078 -0.00010 -0.00088 2.06618 R2 2.78137 -0.00022 0.00026 -0.00027 -0.00001 2.78136 R3 2.52012 0.00038 -0.00039 0.00080 0.00041 2.52053 R4 2.06708 -0.00039 -0.00080 -0.00011 -0.00091 2.06617 R5 2.52034 0.00022 -0.00051 0.00071 0.00020 2.52054 R6 2.04138 -0.00007 -0.00013 -0.00006 -0.00019 2.04120 R7 2.04301 0.00002 0.00013 0.00007 0.00019 2.04321 R8 2.04304 0.00002 0.00013 0.00005 0.00018 2.04322 R9 2.04141 -0.00007 -0.00012 -0.00008 -0.00020 2.04121 A1 1.99845 -0.00038 0.00031 -0.00091 -0.00064 1.99781 A2 2.12455 -0.00098 0.00190 -0.00416 -0.00230 2.12225 A3 2.15993 0.00136 -0.00197 0.00514 0.00313 2.16306 A4 1.99855 -0.00039 0.00033 -0.00098 -0.00069 1.99786 A5 2.15989 0.00136 -0.00197 0.00516 0.00315 2.16304 A6 2.12449 -0.00097 0.00189 -0.00412 -0.00227 2.12222 A7 2.15159 -0.00010 0.00045 -0.00037 0.00007 2.15166 A8 2.15409 0.00020 -0.00073 0.00091 0.00018 2.15427 A9 1.97750 -0.00010 0.00031 -0.00055 -0.00025 1.97726 A10 2.15411 0.00021 -0.00072 0.00090 0.00018 2.15429 A11 2.15161 -0.00010 0.00046 -0.00039 0.00007 2.15168 A12 1.97746 -0.00010 0.00028 -0.00052 -0.00024 1.97721 D1 0.65531 0.00031 0.07209 -0.00377 0.06832 0.72363 D2 -2.46246 0.00011 0.06295 -0.00652 0.05643 -2.40603 D3 -2.46247 0.00011 0.06294 -0.00649 0.05645 -2.40603 D4 0.70294 -0.00009 0.05380 -0.00923 0.04456 0.74750 D5 -3.11028 -0.00033 -0.01098 -0.00931 -0.02029 -3.13057 D6 0.03029 -0.00058 -0.00476 -0.01579 -0.02055 0.00974 D7 0.00584 -0.00011 -0.00123 -0.00635 -0.00758 -0.00173 D8 -3.13677 -0.00036 0.00499 -0.01283 -0.00784 3.13858 D9 -3.13678 -0.00036 0.00499 -0.01281 -0.00782 3.13858 D10 0.00586 -0.00011 -0.00123 -0.00637 -0.00759 -0.00173 D11 0.03029 -0.00058 -0.00475 -0.01580 -0.02056 0.00974 D12 -3.11025 -0.00033 -0.01097 -0.00935 -0.02032 -3.13057 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.076355 0.001800 NO RMS Displacement 0.027733 0.001200 NO Predicted change in Energy=-4.420513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019158 -0.917368 -0.075832 2 1 0 -0.454928 -1.819058 -0.472903 3 6 0 -0.887796 0.231861 0.075824 4 1 0 -1.875004 -0.019620 0.472863 5 6 0 -0.563648 1.484159 -0.249339 6 6 0 1.312494 -0.893200 0.249354 7 1 0 1.809001 -0.021750 0.653217 8 1 0 1.968170 -1.744092 0.136120 9 1 0 -1.238840 2.319640 -0.136104 10 1 0 0.399353 1.764482 -0.653171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093375 0.000000 3 C 1.471833 2.166736 0.000000 4 H 2.166764 2.479731 1.093371 0.000000 5 C 2.477317 3.312559 1.333812 2.121928 0.000000 6 C 1.333809 2.121945 2.477328 3.312588 3.069273 7 H 2.130066 3.102231 2.769552 3.688417 2.951581 8 H 2.127684 2.499586 3.473409 4.225776 4.120714 9 H 3.473386 4.225728 2.127667 2.499536 1.080155 10 H 2.769510 3.688367 2.130050 3.102204 1.081218 6 7 8 9 10 6 C 0.000000 7 H 1.081226 0.000000 8 H 1.080162 1.805322 0.000000 9 H 4.120706 3.923578 5.183911 0.000000 10 H 2.951550 2.623810 3.923552 1.805335 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721154 0.548560 0.146637 2 1 0 1.094710 1.479320 0.582079 3 6 0 -0.721164 0.548560 -0.146639 4 1 0 -1.094767 1.479299 -0.582076 5 6 0 -1.531309 -0.481695 0.100942 6 6 0 1.531318 -0.481677 -0.100940 7 1 0 1.195872 -1.411303 -0.539484 8 1 0 2.589358 -0.469245 0.116191 9 1 0 -2.589342 -0.469259 -0.116189 10 1 0 -1.195825 -1.411300 0.539481 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3224319 5.6385206 4.6269704 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6329406506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000870 -0.000011 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464635248959E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142437 0.000741882 0.000182613 2 1 0.000081355 -0.000009322 -0.000028666 3 6 0.000692790 -0.000305169 -0.000182613 4 1 0.000009724 0.000076941 0.000029378 5 6 -0.000189756 -0.000131972 0.000530338 6 6 -0.000166025 -0.000153618 -0.000528947 7 1 0.000013143 -0.000093097 0.000056683 8 1 -0.000121539 -0.000065488 0.000275884 9 1 -0.000092379 -0.000098202 -0.000276607 10 1 -0.000084874 0.000038047 -0.000058063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741882 RMS 0.000264854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626443 RMS 0.000249559 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.47D-05 DEPred=-4.42D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.2426D-01 3.6699D-01 Trust test= 1.24D+00 RLast= 1.22D-01 DXMaxT set to 3.67D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00102 0.02124 0.02210 0.02639 0.02944 Eigenvalues --- 0.02944 0.06692 0.15938 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16103 0.21991 0.22002 Eigenvalues --- 0.34297 0.34938 0.35906 0.35908 0.35953 Eigenvalues --- 0.35961 0.36512 0.58280 0.59926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.82730237D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47011 -0.72133 0.25122 Iteration 1 RMS(Cart)= 0.01214446 RMS(Int)= 0.00005139 Iteration 2 RMS(Cart)= 0.00007556 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 -0.00002 -0.00016 0.00016 0.00000 2.06618 R2 2.78136 -0.00053 -0.00009 -0.00164 -0.00173 2.77963 R3 2.52053 -0.00032 0.00032 -0.00110 -0.00078 2.51976 R4 2.06617 -0.00002 -0.00017 0.00017 0.00001 2.06618 R5 2.52054 -0.00032 0.00026 -0.00106 -0.00080 2.51974 R6 2.04120 -0.00005 -0.00005 -0.00012 -0.00017 2.04103 R7 2.04321 -0.00004 0.00005 -0.00016 -0.00011 2.04310 R8 2.04322 -0.00005 0.00004 -0.00016 -0.00012 2.04310 R9 2.04121 -0.00005 -0.00005 -0.00013 -0.00018 2.04103 A1 1.99781 -0.00024 -0.00040 -0.00064 -0.00104 1.99677 A2 2.12225 -0.00039 -0.00171 0.00016 -0.00155 2.12070 A3 2.16306 0.00062 0.00212 0.00047 0.00259 2.16565 A4 1.99786 -0.00024 -0.00043 -0.00066 -0.00108 1.99678 A5 2.16304 0.00063 0.00213 0.00047 0.00261 2.16565 A6 2.12222 -0.00039 -0.00169 0.00016 -0.00152 2.12070 A7 2.15166 -0.00008 -0.00012 -0.00023 -0.00034 2.15131 A8 2.15427 0.00010 0.00032 0.00009 0.00041 2.15468 A9 1.97726 -0.00003 -0.00022 0.00014 -0.00008 1.97718 A10 2.15429 0.00010 0.00032 0.00008 0.00040 2.15469 A11 2.15168 -0.00008 -0.00012 -0.00024 -0.00036 2.15132 A12 1.97721 -0.00002 -0.00021 0.00016 -0.00005 1.97716 D1 0.72363 -0.00006 0.00834 0.01331 0.02166 0.74529 D2 -2.40603 0.00004 0.00577 0.01532 0.02109 -2.38494 D3 -2.40603 0.00004 0.00578 0.01530 0.02107 -2.38495 D4 0.74750 0.00014 0.00320 0.01731 0.02051 0.76801 D5 -3.13057 0.00012 -0.00592 0.00210 -0.00381 -3.13439 D6 0.00974 -0.00021 -0.00809 0.00005 -0.00804 0.00170 D7 -0.00173 0.00002 -0.00316 -0.00003 -0.00319 -0.00492 D8 3.13858 -0.00031 -0.00533 -0.00208 -0.00741 3.13117 D9 3.13858 -0.00031 -0.00532 -0.00210 -0.00743 3.13115 D10 -0.00173 0.00001 -0.00316 -0.00002 -0.00319 -0.00492 D11 0.00974 -0.00021 -0.00809 0.00005 -0.00804 0.00170 D12 -3.13057 0.00012 -0.00594 0.00213 -0.00380 -3.13437 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.027531 0.001800 NO RMS Displacement 0.012167 0.001200 NO Predicted change in Energy=-7.598679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022221 -0.913978 -0.078692 2 1 0 -0.451476 -1.810630 -0.487469 3 6 0 -0.883781 0.234061 0.078688 4 1 0 -1.865992 -0.018243 0.487432 5 6 0 -0.567661 1.486329 -0.252707 6 6 0 1.313671 -0.897609 0.252727 7 1 0 1.812266 -0.031388 0.665004 8 1 0 1.965017 -1.751780 0.140104 9 1 0 -1.247045 2.318376 -0.140099 10 1 0 0.390740 1.769916 -0.664962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 C 1.470918 2.165221 0.000000 4 H 2.165222 2.482728 1.093374 0.000000 5 C 2.477846 3.307349 1.333391 2.120662 0.000000 6 C 1.333397 2.120670 2.477854 3.307359 3.078642 7 H 2.129862 3.101360 2.771804 3.682566 2.968117 8 H 2.127026 2.497349 3.473181 4.219291 4.129663 9 H 3.473172 4.219276 2.127016 2.497334 1.080067 10 H 2.771788 3.682546 2.129852 3.101349 1.081161 6 7 8 9 10 6 C 0.000000 7 H 1.081162 0.000000 8 H 1.080067 1.805161 0.000000 9 H 4.129665 3.940681 5.192498 0.000000 10 H 2.968105 2.652215 3.940664 1.805167 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719918 0.544953 0.150374 2 1 0 1.088046 1.472285 0.597600 3 6 0 -0.719926 0.544948 -0.150377 4 1 0 -1.088064 1.472278 -0.597592 5 6 0 -1.535946 -0.478981 0.101833 6 6 0 1.535952 -0.478974 -0.101834 7 1 0 1.207291 -1.407000 -0.548667 8 1 0 2.593654 -0.461118 0.116094 9 1 0 -2.593650 -0.461122 -0.116081 10 1 0 -1.207269 -1.407000 0.548668 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4584370 5.6098956 4.6214313 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6226844791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000495 0.000002 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464535773940E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060443 0.000230191 -0.000085678 2 1 -0.000075061 -0.000151484 0.000016500 3 6 0.000209152 -0.000120948 0.000087257 4 1 -0.000165957 -0.000038643 -0.000015463 5 6 0.000012217 0.000159582 0.000106357 6 6 0.000150705 -0.000024805 -0.000109233 7 1 0.000001910 -0.000042305 0.000075997 8 1 0.000005119 -0.000040289 0.000062105 9 1 -0.000037385 0.000015656 -0.000061964 10 1 -0.000040257 0.000013046 -0.000075878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230191 RMS 0.000097705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203642 RMS 0.000093603 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -9.95D-06 DEPred=-7.60D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 6.1720D-01 1.3723D-01 Trust test= 1.31D+00 RLast= 4.57D-02 DXMaxT set to 3.67D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00100 0.02123 0.02435 0.02636 0.02944 Eigenvalues --- 0.02944 0.05887 0.15618 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.17935 0.22000 Eigenvalues --- 0.34297 0.35588 0.35908 0.35909 0.35953 Eigenvalues --- 0.36051 0.36911 0.58291 0.61415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.07575971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24385 -0.23521 -0.08515 0.07651 Iteration 1 RMS(Cart)= 0.00521812 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 0.00015 0.00007 0.00044 0.00051 2.06669 R2 2.77963 0.00004 -0.00045 0.00047 0.00002 2.77966 R3 2.51976 0.00016 -0.00015 0.00035 0.00020 2.51996 R4 2.06618 0.00015 0.00007 0.00044 0.00052 2.06669 R5 2.51974 0.00017 -0.00014 0.00035 0.00021 2.51995 R6 2.04103 0.00003 -0.00003 0.00011 0.00008 2.04111 R7 2.04310 0.00000 -0.00004 0.00002 -0.00001 2.04308 R8 2.04310 0.00000 -0.00004 0.00003 -0.00001 2.04308 R9 2.04103 0.00003 -0.00003 0.00011 0.00008 2.04111 A1 1.99677 -0.00009 -0.00029 -0.00026 -0.00055 1.99622 A2 2.12070 -0.00011 -0.00059 0.00009 -0.00049 2.12021 A3 2.16565 0.00020 0.00086 0.00016 0.00102 2.16667 A4 1.99678 -0.00009 -0.00030 -0.00026 -0.00056 1.99622 A5 2.16565 0.00020 0.00086 0.00016 0.00102 2.16667 A6 2.12070 -0.00011 -0.00058 0.00009 -0.00049 2.12021 A7 2.15131 -0.00001 -0.00013 0.00009 -0.00004 2.15127 A8 2.15468 0.00003 0.00018 0.00000 0.00018 2.15486 A9 1.97718 -0.00002 -0.00005 -0.00009 -0.00014 1.97703 A10 2.15469 0.00003 0.00017 0.00000 0.00017 2.15486 A11 2.15132 -0.00001 -0.00013 0.00009 -0.00005 2.15127 A12 1.97716 -0.00002 -0.00004 -0.00009 -0.00013 1.97703 D1 0.74529 -0.00006 -0.00137 0.00744 0.00607 0.75136 D2 -2.38494 0.00001 -0.00069 0.00843 0.00774 -2.37720 D3 -2.38495 0.00001 -0.00070 0.00845 0.00776 -2.37719 D4 0.76801 0.00009 -0.00002 0.00945 0.00943 0.77744 D5 -3.13439 0.00011 0.00000 0.00152 0.00151 -3.13287 D6 0.00170 -0.00002 -0.00166 0.00099 -0.00067 0.00104 D7 -0.00492 0.00003 -0.00072 0.00043 -0.00029 -0.00521 D8 3.13117 -0.00010 -0.00238 -0.00009 -0.00247 3.12870 D9 3.13115 -0.00010 -0.00238 -0.00006 -0.00244 3.12871 D10 -0.00492 0.00003 -0.00072 0.00043 -0.00029 -0.00521 D11 0.00170 -0.00002 -0.00166 0.00100 -0.00066 0.00104 D12 -3.13437 0.00011 0.00000 0.00149 0.00149 -3.13288 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.011956 0.001800 NO RMS Displacement 0.005223 0.001200 NO Predicted change in Energy=-1.107424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023736 -0.912595 -0.080125 2 1 0 -0.450422 -1.807627 -0.492625 3 6 0 -0.882081 0.235210 0.080112 4 1 0 -1.862819 -0.017924 0.492594 5 6 0 -0.569435 1.487706 -0.254154 6 6 0 1.314596 -0.899652 0.254167 7 1 0 1.813768 -0.036114 0.671328 8 1 0 1.964407 -1.754969 0.140985 9 1 0 -1.250281 2.318531 -0.140966 10 1 0 0.386490 1.772487 -0.671288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093648 0.000000 3 C 1.470931 2.165073 0.000000 4 H 2.165071 2.483659 1.093647 0.000000 5 C 2.478625 3.306093 1.333502 2.120706 0.000000 6 C 1.333506 2.120709 2.478628 3.306094 3.083414 7 H 2.130050 3.101548 2.773221 3.680973 2.976273 8 H 2.127131 2.497125 3.473761 4.217655 4.134178 9 H 3.473758 4.217655 2.127128 2.497123 1.080108 10 H 2.773216 3.680973 2.130046 3.101545 1.081154 6 7 8 9 10 6 C 0.000000 7 H 1.081154 0.000000 8 H 1.080107 1.805109 0.000000 9 H 4.134178 3.948743 5.196837 0.000000 10 H 2.976269 2.666605 3.948741 1.805110 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719548 0.543408 0.152180 2 1 0 1.085512 1.470098 0.603157 3 6 0 -0.719550 0.543406 -0.152179 4 1 0 -1.085514 1.470093 -0.603162 5 6 0 -1.538314 -0.477936 0.102209 6 6 0 1.538316 -0.477936 -0.102207 7 1 0 1.212835 -1.404751 -0.553837 8 1 0 2.595791 -0.458167 0.116855 9 1 0 -2.595788 -0.458171 -0.116860 10 1 0 -1.212829 -1.404751 0.553835 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5086173 5.5949743 4.6170122 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6097950777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000222 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523241650E-01 A.U. after 9 cycles NFock= 8 Conv=0.87D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072570 0.000133458 0.000028784 2 1 -0.000027124 -0.000043855 0.000006827 3 6 0.000146267 0.000034713 -0.000027487 4 1 -0.000049500 -0.000016309 -0.000006897 5 6 -0.000013240 -0.000087213 0.000025939 6 6 -0.000092792 0.000007309 -0.000026377 7 1 -0.000015915 -0.000013112 0.000012208 8 1 -0.000001530 -0.000001931 -0.000008650 9 1 -0.000002150 -0.000000872 0.000008260 10 1 -0.000016586 -0.000012188 -0.000012607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146267 RMS 0.000048940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112507 RMS 0.000035635 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.25D-06 DEPred=-1.11D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 6.1720D-01 4.9061D-02 Trust test= 1.13D+00 RLast= 1.64D-02 DXMaxT set to 3.67D-01 ITU= 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00102 0.02123 0.02318 0.02606 0.02944 Eigenvalues --- 0.02944 0.04966 0.15131 0.15988 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.16987 0.22000 Eigenvalues --- 0.34297 0.35038 0.35905 0.35908 0.35953 Eigenvalues --- 0.35976 0.37581 0.58284 0.66465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.55665214D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04616 0.06798 -0.20010 0.12435 -0.03839 Iteration 1 RMS(Cart)= 0.00057220 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06669 0.00005 0.00006 0.00011 0.00018 2.06687 R2 2.77966 -0.00011 -0.00018 -0.00005 -0.00023 2.77942 R3 2.51996 -0.00011 -0.00013 -0.00001 -0.00015 2.51981 R4 2.06669 0.00005 0.00006 0.00011 0.00018 2.06687 R5 2.51995 -0.00011 -0.00012 -0.00002 -0.00014 2.51981 R6 2.04111 0.00000 -0.00001 0.00002 0.00002 2.04112 R7 2.04308 -0.00001 -0.00002 -0.00001 -0.00003 2.04305 R8 2.04308 -0.00001 -0.00002 -0.00001 -0.00003 2.04305 R9 2.04111 0.00000 -0.00001 0.00002 0.00002 2.04112 A1 1.99622 -0.00001 -0.00007 0.00001 -0.00006 1.99616 A2 2.12021 0.00000 0.00009 -0.00012 -0.00002 2.12019 A3 2.16667 0.00001 -0.00003 0.00011 0.00008 2.16675 A4 1.99622 -0.00001 -0.00007 0.00001 -0.00006 1.99616 A5 2.16667 0.00001 -0.00002 0.00011 0.00008 2.16675 A6 2.12021 0.00000 0.00009 -0.00012 -0.00002 2.12019 A7 2.15127 0.00000 -0.00002 0.00001 -0.00001 2.15126 A8 2.15486 0.00000 0.00000 -0.00002 -0.00002 2.15484 A9 1.97703 0.00001 0.00002 0.00001 0.00003 1.97707 A10 2.15486 0.00000 0.00000 -0.00002 -0.00002 2.15484 A11 2.15127 0.00000 -0.00003 0.00001 -0.00001 2.15126 A12 1.97703 0.00001 0.00002 0.00001 0.00004 1.97707 D1 0.75136 -0.00001 0.00051 -0.00043 0.00008 0.75144 D2 -2.37720 0.00000 0.00109 -0.00053 0.00055 -2.37665 D3 -2.37719 0.00000 0.00108 -0.00054 0.00054 -2.37665 D4 0.77744 0.00001 0.00166 -0.00064 0.00102 0.77845 D5 -3.13287 0.00002 0.00083 -0.00001 0.00082 -3.13205 D6 0.00104 0.00001 0.00058 0.00005 0.00063 0.00166 D7 -0.00521 0.00001 0.00021 0.00011 0.00032 -0.00489 D8 3.12870 0.00000 -0.00003 0.00016 0.00013 3.12883 D9 3.12871 0.00000 -0.00004 0.00015 0.00012 3.12882 D10 -0.00521 0.00001 0.00021 0.00011 0.00032 -0.00489 D11 0.00104 0.00001 0.00058 0.00004 0.00062 0.00166 D12 -3.13288 0.00002 0.00083 0.00000 0.00083 -3.13205 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001824 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-7.479364D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023912 -0.912358 -0.080267 2 1 0 -0.450390 -1.807353 -0.492929 3 6 0 -0.881809 0.235324 0.080259 4 1 0 -1.862547 -0.017958 0.492895 5 6 0 -0.569522 1.487748 -0.254310 6 6 0 1.314615 -0.899748 0.254327 7 1 0 1.813700 -0.036572 0.672292 8 1 0 1.964365 -1.755073 0.140768 9 1 0 -1.250392 2.318514 -0.140755 10 1 0 0.386029 1.772529 -0.672254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093740 0.000000 3 C 1.470807 2.164993 0.000000 4 H 2.164993 2.483540 1.093740 0.000000 5 C 2.478500 3.305877 1.333426 2.120703 0.000000 6 C 1.333426 2.120703 2.478501 3.305878 3.083638 7 H 2.129950 3.101533 2.773121 3.680668 2.976892 8 H 2.127060 2.497068 3.473622 4.217442 4.134315 9 H 3.473621 4.217441 2.127059 2.497068 1.080116 10 H 2.773120 3.680667 2.129949 3.101533 1.081136 6 7 8 9 10 6 C 0.000000 7 H 1.081136 0.000000 8 H 1.080116 1.805122 0.000000 9 H 4.134316 3.949194 5.196926 0.000000 10 H 2.976892 2.668125 3.949193 1.805122 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719448 0.543203 0.152358 2 1 0 1.085252 1.469982 0.603507 3 6 0 -0.719448 0.543202 -0.152358 4 1 0 -1.085253 1.469983 -0.603505 5 6 0 -1.538423 -0.477813 0.102264 6 6 0 1.538424 -0.477812 -0.102264 7 1 0 1.213277 -1.404334 -0.554692 8 1 0 2.595817 -0.457990 0.117232 9 1 0 -2.595817 -0.457990 -0.117229 10 1 0 -1.213276 -1.404334 0.554692 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5150045 5.5943325 4.6172502 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105006568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522460899E-01 A.U. after 8 cycles NFock= 7 Conv=0.69D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002620 0.000020008 0.000009973 2 1 -0.000003608 -0.000010846 -0.000004114 3 6 0.000018694 -0.000007940 -0.000009847 4 1 -0.000011404 -0.000000956 0.000004211 5 6 -0.000003738 0.000001879 -0.000003103 6 6 0.000000433 -0.000003943 0.000002644 7 1 -0.000000500 0.000001191 -0.000000123 8 1 0.000001469 -0.000000255 -0.000003066 9 1 0.000000164 0.000001547 0.000003192 10 1 0.000001111 -0.000000684 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020008 RMS 0.000006807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012035 RMS 0.000003688 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -7.81D-08 DEPred=-7.48D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.05D-03 DXMaxT set to 3.67D-01 ITU= 0 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00099 0.02123 0.02147 0.02613 0.02944 Eigenvalues --- 0.02945 0.05344 0.14728 0.15999 0.16000 Eigenvalues --- 0.16001 0.16013 0.16052 0.16716 0.22000 Eigenvalues --- 0.32887 0.34297 0.35908 0.35917 0.35920 Eigenvalues --- 0.35953 0.38443 0.58284 0.75072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.28700482D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.09832 -0.09808 -0.01114 0.01468 -0.00379 Iteration 1 RMS(Cart)= 0.00020780 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06687 0.00001 0.00001 0.00003 0.00004 2.06691 R2 2.77942 -0.00001 0.00000 -0.00003 -0.00003 2.77939 R3 2.51981 0.00000 0.00000 0.00001 0.00000 2.51981 R4 2.06687 0.00001 0.00001 0.00003 0.00004 2.06691 R5 2.51981 0.00000 0.00000 0.00001 0.00001 2.51981 R6 2.04112 0.00000 0.00000 0.00000 0.00001 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04112 0.00000 0.00000 0.00000 0.00001 2.04113 A1 1.99616 0.00000 0.00000 0.00000 0.00000 1.99617 A2 2.12019 0.00000 0.00001 -0.00005 -0.00004 2.12015 A3 2.16675 0.00000 -0.00001 0.00004 0.00003 2.16679 A4 1.99616 0.00000 0.00000 0.00000 0.00000 1.99617 A5 2.16675 0.00000 -0.00001 0.00004 0.00004 2.16679 A6 2.12019 0.00000 0.00001 -0.00005 -0.00004 2.12015 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15484 0.00000 -0.00001 0.00000 0.00000 2.15483 A9 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 A10 2.15484 0.00000 -0.00001 0.00000 0.00000 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 D1 0.75144 0.00000 0.00003 -0.00042 -0.00039 0.75105 D2 -2.37665 0.00000 0.00004 -0.00044 -0.00040 -2.37705 D3 -2.37665 0.00000 0.00004 -0.00044 -0.00040 -2.37705 D4 0.77845 0.00000 0.00005 -0.00046 -0.00041 0.77804 D5 -3.13205 0.00000 0.00005 -0.00001 0.00003 -3.13202 D6 0.00166 0.00000 0.00007 0.00000 0.00007 0.00173 D7 -0.00489 0.00000 0.00004 0.00000 0.00004 -0.00485 D8 3.12883 0.00000 0.00006 0.00002 0.00008 3.12891 D9 3.12882 0.00000 0.00006 0.00003 0.00009 3.12891 D10 -0.00489 0.00000 0.00004 0.00000 0.00004 -0.00485 D11 0.00166 0.00000 0.00007 0.00000 0.00007 0.00173 D12 -3.13205 0.00000 0.00005 -0.00002 0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.467187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3716 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1459 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3716 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1459 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4779 -DE/DX = 0.0 ! ! A7 A(3,5,9) 123.2581 -DE/DX = 0.0 ! ! A8 A(3,5,10) 123.463 -DE/DX = 0.0 ! ! A9 A(9,5,10) 113.2776 -DE/DX = 0.0 ! ! A10 A(1,6,7) 123.463 -DE/DX = 0.0 ! ! A11 A(1,6,8) 123.2581 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.2776 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0541 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.1719 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -136.172 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 44.6021 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -179.4535 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0952 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.2801 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 179.2686 -DE/DX = 0.0 ! ! D9 D(1,3,5,9) 179.2683 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) -0.28 -DE/DX = 0.0 ! ! D11 D(4,3,5,9) 0.0951 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) -179.4533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023912 -0.912358 -0.080267 2 1 0 -0.450390 -1.807353 -0.492929 3 6 0 -0.881809 0.235324 0.080259 4 1 0 -1.862547 -0.017958 0.492895 5 6 0 -0.569522 1.487748 -0.254310 6 6 0 1.314615 -0.899748 0.254327 7 1 0 1.813700 -0.036572 0.672292 8 1 0 1.964365 -1.755073 0.140768 9 1 0 -1.250392 2.318514 -0.140755 10 1 0 0.386029 1.772529 -0.672254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093740 0.000000 3 C 1.470807 2.164993 0.000000 4 H 2.164993 2.483540 1.093740 0.000000 5 C 2.478500 3.305877 1.333426 2.120703 0.000000 6 C 1.333426 2.120703 2.478501 3.305878 3.083638 7 H 2.129950 3.101533 2.773121 3.680668 2.976892 8 H 2.127060 2.497068 3.473622 4.217442 4.134315 9 H 3.473621 4.217441 2.127059 2.497068 1.080116 10 H 2.773120 3.680667 2.129949 3.101533 1.081136 6 7 8 9 10 6 C 0.000000 7 H 1.081136 0.000000 8 H 1.080116 1.805122 0.000000 9 H 4.134316 3.949194 5.196926 0.000000 10 H 2.976892 2.668125 3.949193 1.805122 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719448 0.543203 0.152358 2 1 0 1.085252 1.469982 0.603507 3 6 0 -0.719448 0.543202 -0.152358 4 1 0 -1.085253 1.469983 -0.603505 5 6 0 -1.538423 -0.477813 0.102264 6 6 0 1.538424 -0.477812 -0.102264 7 1 0 1.213277 -1.404334 -0.554692 8 1 0 2.595817 -0.457990 0.117232 9 1 0 -2.595817 -0.457990 -0.117229 10 1 0 -1.213276 -1.404334 0.554692 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5150045 5.5943325 4.6172502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47186 -0.43498 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15997 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 1 1 C 1S 0.50840 -0.32405 -0.28403 0.30965 0.00227 2 1PX -0.05420 -0.22630 0.23244 0.14594 -0.29115 3 1PY -0.08923 0.10312 -0.23131 0.13395 -0.30506 4 1PZ -0.03973 0.01371 -0.01214 0.12962 -0.11797 5 2 H 1S 0.18137 -0.13799 -0.19873 0.27757 -0.26568 6 3 C 1S 0.50840 0.32405 -0.28403 -0.30965 0.00227 7 1PX 0.05419 -0.22631 -0.23244 0.14594 0.29115 8 1PY -0.08923 -0.10312 -0.23131 -0.13395 -0.30506 9 1PZ 0.03973 0.01371 0.01214 0.12962 0.11796 10 4 H 1S 0.18137 0.13799 -0.19873 -0.27757 -0.26568 11 5 C 1S 0.36781 0.47758 0.37312 0.22775 -0.04131 12 1PX 0.11686 0.02857 -0.10603 -0.12950 0.34815 13 1PY 0.10337 0.09706 -0.13104 -0.29619 -0.14090 14 1PZ -0.02204 -0.02766 0.01884 0.11770 0.09467 15 6 C 1S 0.36781 -0.47758 0.37312 -0.22775 -0.04131 16 1PX -0.11686 0.02857 0.10603 -0.12950 -0.34815 17 1PY 0.10337 -0.09706 -0.13104 0.29619 -0.14090 18 1PZ 0.02204 -0.02766 -0.01884 0.11770 -0.09468 19 7 H 1S 0.14536 -0.17416 0.22755 -0.26517 0.14755 20 8 H 1S 0.12216 -0.21093 0.22887 -0.17463 -0.25329 21 9 H 1S 0.12216 0.21093 0.22887 0.17463 -0.25330 22 10 H 1S 0.14536 0.17416 0.22755 0.26517 0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47186 -0.43498 -0.41331 1 1 C 1S 0.00865 -0.05360 0.08177 -0.05077 -0.02544 2 1PX 0.31054 -0.04409 -0.06038 0.40070 -0.08556 3 1PY -0.30628 0.24132 0.20664 0.14844 -0.32686 4 1PZ -0.00017 0.24787 0.25005 0.11126 0.38966 5 2 H 1S -0.11288 0.17840 0.25735 0.23391 -0.14543 6 3 C 1S 0.00865 0.05360 -0.08177 -0.05077 0.02544 7 1PX -0.31054 -0.04409 -0.06038 -0.40070 -0.08556 8 1PY -0.30628 -0.24132 -0.20664 0.14844 0.32686 9 1PZ 0.00017 0.24787 0.25005 -0.11126 0.38966 10 4 H 1S -0.11288 -0.17840 -0.25735 0.23391 0.14543 11 5 C 1S -0.01895 0.01251 0.01537 0.00805 -0.04586 12 1PX 0.15643 0.44841 -0.19222 0.31085 -0.14291 13 1PY 0.40266 0.07153 0.38441 -0.11574 0.06720 14 1PZ -0.16575 0.15121 -0.08622 0.12736 0.42740 15 6 C 1S -0.01895 -0.01251 -0.01537 0.00805 0.04586 16 1PX -0.15643 0.44841 -0.19222 -0.31085 -0.14291 17 1PY 0.40266 -0.07153 -0.38441 -0.11574 -0.06720 18 1PZ 0.16575 0.15121 -0.08622 -0.12737 0.42740 19 7 H 1S -0.27100 -0.09243 0.31056 0.21706 -0.04652 20 8 H 1S -0.09522 0.32547 -0.17141 -0.27259 -0.01836 21 9 H 1S -0.09522 -0.32547 0.17141 -0.27259 0.01836 22 10 H 1S -0.27100 0.09242 -0.31056 0.21707 0.04652 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15997 0.19575 1 1 C 1S -0.00549 0.00901 0.00689 -0.27190 -0.03600 2 1PX 0.07231 0.08613 -0.09149 0.57613 0.04529 3 1PY 0.11074 0.16882 -0.21628 0.02103 -0.35054 4 1PZ -0.41744 -0.41341 0.49310 0.12144 -0.20133 5 2 H 1S -0.06057 0.04698 0.06012 -0.05917 0.39826 6 3 C 1S -0.00549 -0.00901 0.00689 0.27190 -0.03600 7 1PX -0.07231 0.08613 0.09149 0.57613 -0.04529 8 1PY 0.11073 -0.16882 -0.21628 -0.02103 -0.35054 9 1PZ 0.41744 -0.41341 -0.49310 0.12144 0.20133 10 4 H 1S -0.06057 -0.04698 0.06012 0.05917 0.39826 11 5 C 1S 0.02270 0.02399 -0.03305 -0.00369 -0.08189 12 1PX -0.07055 -0.07671 -0.10639 0.13601 -0.01763 13 1PY 0.23489 0.23132 0.13219 -0.00093 -0.29747 14 1PZ 0.49366 0.48047 0.40993 0.03067 0.09048 15 6 C 1S 0.02270 -0.02399 -0.03304 0.00370 -0.08189 16 1PX 0.07055 -0.07671 0.10639 0.13601 0.01763 17 1PY 0.23489 -0.23132 0.13219 0.00093 -0.29747 18 1PZ -0.49366 0.48048 -0.40993 0.03068 -0.09048 19 7 H 1S -0.00856 -0.00158 -0.00259 0.09532 -0.25145 20 8 H 1S -0.01040 0.00733 0.01034 -0.21661 0.08778 21 9 H 1S -0.01040 -0.00733 0.01034 0.21661 0.08778 22 10 H 1S -0.00856 0.00158 -0.00259 -0.09532 -0.25145 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24500 0.39097 -0.26637 0.04278 -0.23190 2 1PX 0.04812 0.15175 -0.17599 -0.22239 -0.20502 3 1PY -0.29880 -0.22509 0.14656 -0.12026 0.03919 4 1PZ -0.07873 -0.03271 0.04457 -0.08826 -0.00862 5 2 H 1S 0.43695 -0.15070 0.10873 0.14944 0.18349 6 3 C 1S 0.24500 -0.39096 -0.26638 -0.04277 -0.23190 7 1PX 0.04812 0.15174 0.17599 -0.22240 0.20501 8 1PY 0.29880 0.22509 0.14657 0.12026 0.03919 9 1PZ -0.07873 -0.03271 -0.04457 -0.08826 0.00862 10 4 H 1S -0.43695 0.15069 0.10874 -0.14945 0.18348 11 5 C 1S -0.07941 0.19047 0.09230 -0.17749 0.40733 12 1PX -0.07972 0.22677 0.44252 0.37061 -0.11924 13 1PY 0.18266 0.36080 0.12673 -0.07864 0.09189 14 1PZ -0.10790 -0.11595 0.04471 0.10395 -0.05651 15 6 C 1S 0.07941 -0.19047 0.09230 0.17748 0.40733 16 1PX -0.07972 0.22677 -0.44251 0.37060 0.11925 17 1PY -0.18266 -0.36080 0.12672 0.07864 0.09189 18 1PZ -0.10790 -0.11594 -0.04471 0.10394 0.05651 19 7 H 1S -0.30257 -0.13338 -0.13413 0.08338 -0.15128 20 8 H 1S 0.04513 -0.02371 0.34985 -0.45971 -0.39275 21 9 H 1S -0.04512 0.02371 0.34985 0.45972 -0.39274 22 10 H 1S 0.30257 0.13339 -0.13413 -0.08337 -0.15128 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17915 -0.01340 2 1PX -0.11232 0.02092 3 1PY -0.15714 -0.28337 4 1PZ -0.10943 -0.08059 5 2 H 1S 0.27961 0.20745 6 3 C 1S -0.17915 0.01340 7 1PX 0.11232 0.02092 8 1PY -0.15714 0.28337 9 1PZ 0.10943 -0.08059 10 4 H 1S 0.27962 -0.20745 11 5 C 1S -0.20153 0.37799 12 1PX -0.07838 0.06677 13 1PY 0.30187 -0.14905 14 1PZ -0.14620 0.06875 15 6 C 1S -0.20153 -0.37799 16 1PX 0.07838 0.06677 17 1PY 0.30187 0.14905 18 1PZ 0.14620 0.06875 19 7 H 1S 0.42495 0.40844 20 8 H 1S 0.02453 0.16869 21 9 H 1S 0.02453 -0.16869 22 10 H 1S 0.42495 -0.40844 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.01169 0.97876 3 1PY 0.05837 0.02666 1.03796 4 1PZ 0.02513 0.00894 0.03116 0.99013 5 2 H 1S 0.56276 0.27280 0.68027 0.32773 0.85877 6 3 C 1S 0.26146 -0.46083 -0.02298 -0.10664 -0.02063 7 1PX 0.46083 -0.63707 -0.02241 -0.18313 -0.02969 8 1PY -0.02298 0.02241 0.09257 0.01957 0.01342 9 1PZ 0.10664 -0.18313 -0.01957 0.18102 0.01623 10 4 H 1S -0.02063 0.02969 0.01342 -0.01623 -0.00238 11 5 C 1S -0.00453 0.01081 0.00785 0.00459 0.03269 12 1PX -0.01839 0.02878 -0.00177 0.02117 0.04104 13 1PY 0.00050 0.00663 -0.01072 0.01216 0.00357 14 1PZ -0.01514 -0.00264 -0.03009 -0.01012 -0.07036 15 6 C 1S 0.32542 0.30040 -0.39590 -0.09598 -0.00798 16 1PX -0.32350 -0.11399 0.40499 -0.05716 0.00465 17 1PY 0.38961 0.39583 -0.19098 -0.39973 -0.02166 18 1PZ 0.09267 -0.05573 -0.40236 0.79947 -0.01318 19 7 H 1S 0.00428 -0.01144 0.01451 0.00338 0.08890 20 8 H 1S -0.01424 0.00119 0.00992 0.00282 -0.02232 21 9 H 1S 0.05261 -0.07809 -0.00600 -0.01771 -0.01135 22 10 H 1S -0.01915 0.02848 0.00012 0.00393 0.00638 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX -0.01169 0.97876 8 1PY 0.05837 -0.02666 1.03796 9 1PZ -0.02513 0.00894 -0.03116 0.99013 10 4 H 1S 0.56276 -0.27280 0.68027 -0.32772 0.85877 11 5 C 1S 0.32542 -0.30040 -0.39590 0.09598 -0.00798 12 1PX 0.32350 -0.11399 -0.40499 -0.05716 -0.00465 13 1PY 0.38961 -0.39583 -0.19098 0.39973 -0.02166 14 1PZ -0.09267 -0.05573 0.40236 0.79947 0.01318 15 6 C 1S -0.00453 -0.01081 0.00785 -0.00459 0.03269 16 1PX 0.01839 0.02878 0.00177 0.02117 -0.04104 17 1PY 0.00050 -0.00663 -0.01072 -0.01216 0.00357 18 1PZ 0.01514 -0.00264 0.03009 -0.01012 0.07036 19 7 H 1S -0.01915 -0.02848 0.00012 -0.00393 0.00638 20 8 H 1S 0.05261 0.07809 -0.00600 0.01771 -0.01135 21 9 H 1S -0.01424 -0.00119 0.00992 -0.00282 -0.02232 22 10 H 1S 0.00428 0.01144 0.01451 -0.00338 0.08890 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03933 1.09644 13 1PY -0.05134 -0.04586 1.06592 14 1PZ 0.00990 0.02898 -0.02953 1.04958 15 6 C 1S -0.01060 -0.01277 0.01820 0.03164 1.11920 16 1PX 0.01277 0.00769 0.00471 0.00008 0.03933 17 1PY 0.01820 -0.00471 0.04773 0.09508 -0.05134 18 1PZ -0.03164 0.00008 -0.09508 -0.13923 -0.00990 19 7 H 1S 0.00229 0.00957 -0.00111 -0.00728 0.55356 20 8 H 1S 0.00386 0.00206 -0.00700 -0.01001 0.55679 21 9 H 1S 0.55679 -0.79036 0.04338 -0.17572 0.00386 22 10 H 1S 0.55356 0.27009 -0.68623 0.34083 0.00229 16 17 18 19 20 16 1PX 1.09644 17 1PY 0.04586 1.06592 18 1PZ 0.02898 0.02953 1.04958 19 7 H 1S -0.27009 -0.68623 -0.34083 0.84622 20 8 H 1S 0.79036 0.04338 0.17572 -0.00047 0.85116 21 9 H 1S -0.00206 -0.00700 0.01001 -0.00279 0.00861 22 10 H 1S -0.00957 -0.00111 0.00728 0.01501 -0.00279 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03796 9 1PZ 0.00000 0.00000 0.00000 0.99013 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09644 13 1PY 0.00000 0.00000 1.06592 14 1PZ 0.00000 0.00000 0.00000 1.04958 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.09644 17 1PY 0.00000 1.06592 18 1PZ 0.00000 0.00000 1.04958 19 7 H 1S 0.00000 0.00000 0.00000 0.84622 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03796 4 1PZ 0.99013 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97876 8 1PY 1.03796 9 1PZ 0.99013 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09644 13 1PY 1.06592 14 1PZ 1.04958 15 6 C 1S 1.11920 16 1PX 1.09644 17 1PY 1.06592 18 1PZ 1.04958 19 7 H 1S 0.84622 20 8 H 1S 0.85116 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112714 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112714 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331134 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331134 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.846219 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846219 Mulliken charges: 1 1 C -0.112714 2 H 0.141228 3 C -0.112714 4 H 0.141228 5 C -0.331134 6 C -0.331134 7 H 0.153781 8 H 0.148838 9 H 0.148838 10 H 0.153781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028515 3 C 0.028515 5 C -0.028515 6 C -0.028515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061050065684D+01 E-N=-1.143414010594D+02 KE=-1.311232029974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034308 -1.013617 2 O -0.942011 -0.919940 3 O -0.802814 -0.789237 4 O -0.683131 -0.673589 5 O -0.614221 -0.577705 6 O -0.544813 -0.475382 7 O -0.536724 -0.498304 8 O -0.471862 -0.460876 9 O -0.434981 -0.423343 10 O -0.413312 -0.383734 11 O -0.359010 -0.340434 12 V 0.019447 -0.241445 13 V 0.063583 -0.213479 14 V 0.159974 -0.164502 15 V 0.195755 -0.190136 16 V 0.210841 -0.215641 17 V 0.214464 -0.145267 18 V 0.217530 -0.160811 19 V 0.232870 -0.178400 20 V 0.233340 -0.205538 21 V 0.235902 -0.192311 22 V 0.242625 -0.195010 Total kinetic energy from orbitals=-1.311232029974D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C4H6|ZW4415|08-Mar-2018|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,0.0239120936,-0.9123580522,-0.080267 0959|H,-0.4503903147,-1.8073529467,-0.4929287141|C,-0.881808901,0.2353 243817,0.0802585992|H,-1.8625470266,-0.0179577298,0.4928953403|C,-0.56 95218691,1.4877481675,-0.2543099439|C,1.3146149638,-0.8997481976,0.254 3267997|H,1.8136996551,-0.0365718132,0.6722923787|H,1.9643648544,-1.75 50733081,0.1407684745|H,-1.2503924822,2.318514127,-0.1407553405|H,0.38 60289768,1.7725286014,-0.6722535678||Version=EM64W-G09RevD.01|State=1- A|HF=0.0464522|RMSD=6.929e-009|RMSF=6.807e-006|Dipole=-0.0440941,-0.03 47975,-0.0000028|PG=C01 [X(C4H6)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:59:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0239120936,-0.9123580522,-0.0802670959 H,0,-0.4503903147,-1.8073529467,-0.4929287141 C,0,-0.881808901,0.2353243817,0.0802585992 H,0,-1.8625470266,-0.0179577298,0.4928953403 C,0,-0.5695218691,1.4877481675,-0.2543099439 C,0,1.3146149638,-0.8997481976,0.2543267997 H,0,1.8136996551,-0.0365718132,0.6722923787 H,0,1.9643648544,-1.7550733081,0.1407684745 H,0,-1.2503924822,2.318514127,-0.1407553405 H,0,0.3860289768,1.7725286014,-0.6722535678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,9) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3716 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4779 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1459 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3716 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.1459 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.4779 calculate D2E/DX2 analytically ! ! A7 A(3,5,9) 123.2581 calculate D2E/DX2 analytically ! ! A8 A(3,5,10) 123.463 calculate D2E/DX2 analytically ! ! A9 A(9,5,10) 113.2776 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 123.463 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 123.2581 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 113.2776 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 43.0541 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -136.1719 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -136.172 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 44.6021 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -179.4535 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0952 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -0.2801 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 179.2686 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,9) 179.2683 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,10) -0.28 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,9) 0.0951 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,10) -179.4533 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023912 -0.912358 -0.080267 2 1 0 -0.450390 -1.807353 -0.492929 3 6 0 -0.881809 0.235324 0.080259 4 1 0 -1.862547 -0.017958 0.492895 5 6 0 -0.569522 1.487748 -0.254310 6 6 0 1.314615 -0.899748 0.254327 7 1 0 1.813700 -0.036572 0.672292 8 1 0 1.964365 -1.755073 0.140768 9 1 0 -1.250392 2.318514 -0.140755 10 1 0 0.386029 1.772529 -0.672254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093740 0.000000 3 C 1.470807 2.164993 0.000000 4 H 2.164993 2.483540 1.093740 0.000000 5 C 2.478500 3.305877 1.333426 2.120703 0.000000 6 C 1.333426 2.120703 2.478501 3.305878 3.083638 7 H 2.129950 3.101533 2.773121 3.680668 2.976892 8 H 2.127060 2.497068 3.473622 4.217442 4.134315 9 H 3.473621 4.217441 2.127059 2.497068 1.080116 10 H 2.773120 3.680667 2.129949 3.101533 1.081136 6 7 8 9 10 6 C 0.000000 7 H 1.081136 0.000000 8 H 1.080116 1.805122 0.000000 9 H 4.134316 3.949194 5.196926 0.000000 10 H 2.976892 2.668125 3.949193 1.805122 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719448 0.543203 0.152358 2 1 0 1.085252 1.469982 0.603507 3 6 0 -0.719448 0.543202 -0.152358 4 1 0 -1.085253 1.469983 -0.603505 5 6 0 -1.538423 -0.477813 0.102264 6 6 0 1.538424 -0.477812 -0.102264 7 1 0 1.213277 -1.404334 -0.554692 8 1 0 2.595817 -0.457990 0.117232 9 1 0 -2.595817 -0.457990 -0.117229 10 1 0 -1.213276 -1.404334 0.554692 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5150045 5.5943325 4.6172502 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359559306601 1.026504661864 0.287914711820 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.050829120491 2.777863970633 1.140462723561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.359560280216 1.026503898952 -0.287915460561 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.050831086187 2.777864527410 -1.140459814755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.907198989877 -0.902935044086 0.193250930644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 2.907199963642 -0.902933950825 -0.193251722760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.292761180042 -2.653806820728 -1.048215710475 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.905382985342 -0.865476383683 0.221536857076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.905383289739 -0.865476200380 -0.221531638510 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.292758910849 -2.653806488675 1.048216828242 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105006568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522460899E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47186 -0.43498 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15997 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80281 -0.68313 -0.61422 1 1 C 1S 0.50840 -0.32405 -0.28403 0.30965 0.00227 2 1PX -0.05420 -0.22630 0.23244 0.14594 -0.29115 3 1PY -0.08923 0.10312 -0.23131 0.13395 -0.30506 4 1PZ -0.03973 0.01371 -0.01214 0.12962 -0.11797 5 2 H 1S 0.18137 -0.13799 -0.19873 0.27757 -0.26568 6 3 C 1S 0.50840 0.32405 -0.28403 -0.30965 0.00227 7 1PX 0.05419 -0.22631 -0.23244 0.14594 0.29115 8 1PY -0.08923 -0.10312 -0.23131 -0.13395 -0.30506 9 1PZ 0.03973 0.01371 0.01214 0.12962 0.11796 10 4 H 1S 0.18137 0.13799 -0.19873 -0.27757 -0.26568 11 5 C 1S 0.36781 0.47758 0.37312 0.22775 -0.04131 12 1PX 0.11686 0.02857 -0.10603 -0.12950 0.34815 13 1PY 0.10337 0.09706 -0.13104 -0.29619 -0.14090 14 1PZ -0.02204 -0.02766 0.01884 0.11770 0.09467 15 6 C 1S 0.36781 -0.47758 0.37312 -0.22775 -0.04131 16 1PX -0.11686 0.02857 0.10603 -0.12950 -0.34815 17 1PY 0.10337 -0.09706 -0.13104 0.29619 -0.14090 18 1PZ 0.02204 -0.02766 -0.01884 0.11770 -0.09468 19 7 H 1S 0.14536 -0.17416 0.22755 -0.26517 0.14755 20 8 H 1S 0.12216 -0.21093 0.22887 -0.17463 -0.25329 21 9 H 1S 0.12216 0.21093 0.22887 0.17463 -0.25330 22 10 H 1S 0.14536 0.17416 0.22755 0.26517 0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47186 -0.43498 -0.41331 1 1 C 1S 0.00865 -0.05360 0.08177 -0.05077 -0.02544 2 1PX 0.31054 -0.04409 -0.06038 0.40070 -0.08556 3 1PY -0.30628 0.24132 0.20664 0.14844 -0.32686 4 1PZ -0.00017 0.24787 0.25005 0.11126 0.38966 5 2 H 1S -0.11288 0.17840 0.25735 0.23391 -0.14543 6 3 C 1S 0.00865 0.05360 -0.08177 -0.05077 0.02544 7 1PX -0.31054 -0.04409 -0.06038 -0.40070 -0.08556 8 1PY -0.30628 -0.24132 -0.20664 0.14844 0.32686 9 1PZ 0.00017 0.24787 0.25005 -0.11126 0.38966 10 4 H 1S -0.11288 -0.17840 -0.25735 0.23391 0.14543 11 5 C 1S -0.01895 0.01251 0.01537 0.00805 -0.04586 12 1PX 0.15643 0.44841 -0.19222 0.31085 -0.14291 13 1PY 0.40266 0.07153 0.38441 -0.11574 0.06720 14 1PZ -0.16575 0.15121 -0.08622 0.12736 0.42740 15 6 C 1S -0.01895 -0.01251 -0.01537 0.00805 0.04586 16 1PX -0.15643 0.44841 -0.19222 -0.31085 -0.14291 17 1PY 0.40266 -0.07153 -0.38441 -0.11574 -0.06720 18 1PZ 0.16575 0.15121 -0.08622 -0.12737 0.42740 19 7 H 1S -0.27100 -0.09243 0.31056 0.21706 -0.04652 20 8 H 1S -0.09522 0.32547 -0.17141 -0.27259 -0.01836 21 9 H 1S -0.09522 -0.32547 0.17141 -0.27259 0.01836 22 10 H 1S -0.27100 0.09242 -0.31056 0.21707 0.04652 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15997 0.19575 1 1 C 1S -0.00549 0.00901 0.00689 -0.27190 -0.03600 2 1PX 0.07231 0.08613 -0.09149 0.57613 0.04529 3 1PY 0.11074 0.16882 -0.21628 0.02103 -0.35054 4 1PZ -0.41744 -0.41341 0.49310 0.12144 -0.20133 5 2 H 1S -0.06057 0.04698 0.06012 -0.05917 0.39826 6 3 C 1S -0.00549 -0.00901 0.00689 0.27190 -0.03600 7 1PX -0.07231 0.08613 0.09149 0.57613 -0.04529 8 1PY 0.11073 -0.16882 -0.21628 -0.02103 -0.35054 9 1PZ 0.41744 -0.41341 -0.49310 0.12144 0.20133 10 4 H 1S -0.06057 -0.04698 0.06012 0.05917 0.39826 11 5 C 1S 0.02270 0.02399 -0.03305 -0.00369 -0.08189 12 1PX -0.07055 -0.07671 -0.10639 0.13601 -0.01763 13 1PY 0.23489 0.23132 0.13219 -0.00093 -0.29747 14 1PZ 0.49366 0.48047 0.40993 0.03067 0.09048 15 6 C 1S 0.02270 -0.02399 -0.03304 0.00370 -0.08189 16 1PX 0.07055 -0.07671 0.10639 0.13601 0.01763 17 1PY 0.23489 -0.23132 0.13219 0.00093 -0.29747 18 1PZ -0.49366 0.48048 -0.40993 0.03068 -0.09048 19 7 H 1S -0.00856 -0.00158 -0.00259 0.09532 -0.25145 20 8 H 1S -0.01040 0.00733 0.01034 -0.21661 0.08778 21 9 H 1S -0.01040 -0.00733 0.01034 0.21661 0.08778 22 10 H 1S -0.00856 0.00158 -0.00259 -0.09532 -0.25145 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24500 0.39097 -0.26637 0.04278 -0.23190 2 1PX 0.04812 0.15175 -0.17599 -0.22239 -0.20502 3 1PY -0.29880 -0.22509 0.14656 -0.12026 0.03919 4 1PZ -0.07873 -0.03271 0.04457 -0.08826 -0.00862 5 2 H 1S 0.43695 -0.15070 0.10873 0.14944 0.18349 6 3 C 1S 0.24500 -0.39096 -0.26638 -0.04277 -0.23190 7 1PX 0.04812 0.15174 0.17599 -0.22240 0.20502 8 1PY 0.29880 0.22509 0.14657 0.12026 0.03919 9 1PZ -0.07873 -0.03271 -0.04457 -0.08826 0.00862 10 4 H 1S -0.43695 0.15069 0.10874 -0.14945 0.18348 11 5 C 1S -0.07941 0.19047 0.09230 -0.17749 0.40733 12 1PX -0.07972 0.22677 0.44252 0.37061 -0.11924 13 1PY 0.18266 0.36080 0.12673 -0.07864 0.09189 14 1PZ -0.10790 -0.11595 0.04471 0.10395 -0.05651 15 6 C 1S 0.07941 -0.19047 0.09230 0.17748 0.40733 16 1PX -0.07972 0.22677 -0.44251 0.37060 0.11925 17 1PY -0.18266 -0.36080 0.12672 0.07864 0.09189 18 1PZ -0.10790 -0.11594 -0.04471 0.10394 0.05651 19 7 H 1S -0.30257 -0.13338 -0.13413 0.08338 -0.15128 20 8 H 1S 0.04513 -0.02371 0.34985 -0.45971 -0.39275 21 9 H 1S -0.04512 0.02371 0.34985 0.45972 -0.39274 22 10 H 1S 0.30257 0.13339 -0.13413 -0.08337 -0.15128 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17915 -0.01340 2 1PX -0.11232 0.02092 3 1PY -0.15714 -0.28337 4 1PZ -0.10943 -0.08059 5 2 H 1S 0.27961 0.20745 6 3 C 1S -0.17915 0.01340 7 1PX 0.11232 0.02092 8 1PY -0.15714 0.28337 9 1PZ 0.10943 -0.08059 10 4 H 1S 0.27962 -0.20745 11 5 C 1S -0.20153 0.37799 12 1PX -0.07838 0.06677 13 1PY 0.30187 -0.14905 14 1PZ -0.14620 0.06875 15 6 C 1S -0.20153 -0.37799 16 1PX 0.07838 0.06677 17 1PY 0.30187 0.14905 18 1PZ 0.14620 0.06875 19 7 H 1S 0.42495 0.40844 20 8 H 1S 0.02453 0.16869 21 9 H 1S 0.02453 -0.16869 22 10 H 1S 0.42495 -0.40844 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.01169 0.97876 3 1PY 0.05837 0.02666 1.03796 4 1PZ 0.02513 0.00894 0.03116 0.99013 5 2 H 1S 0.56276 0.27280 0.68027 0.32773 0.85877 6 3 C 1S 0.26146 -0.46083 -0.02298 -0.10664 -0.02063 7 1PX 0.46083 -0.63707 -0.02241 -0.18313 -0.02969 8 1PY -0.02298 0.02241 0.09257 0.01957 0.01342 9 1PZ 0.10664 -0.18313 -0.01957 0.18102 0.01623 10 4 H 1S -0.02063 0.02969 0.01342 -0.01623 -0.00238 11 5 C 1S -0.00453 0.01081 0.00785 0.00459 0.03269 12 1PX -0.01839 0.02878 -0.00177 0.02117 0.04104 13 1PY 0.00050 0.00663 -0.01072 0.01216 0.00357 14 1PZ -0.01514 -0.00264 -0.03009 -0.01012 -0.07036 15 6 C 1S 0.32542 0.30040 -0.39590 -0.09598 -0.00798 16 1PX -0.32350 -0.11399 0.40499 -0.05716 0.00465 17 1PY 0.38961 0.39583 -0.19098 -0.39973 -0.02166 18 1PZ 0.09267 -0.05573 -0.40236 0.79947 -0.01318 19 7 H 1S 0.00428 -0.01144 0.01451 0.00338 0.08890 20 8 H 1S -0.01424 0.00119 0.00992 0.00282 -0.02232 21 9 H 1S 0.05261 -0.07809 -0.00600 -0.01771 -0.01135 22 10 H 1S -0.01915 0.02848 0.00012 0.00393 0.00638 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX -0.01169 0.97876 8 1PY 0.05837 -0.02666 1.03796 9 1PZ -0.02513 0.00894 -0.03116 0.99013 10 4 H 1S 0.56276 -0.27280 0.68027 -0.32772 0.85877 11 5 C 1S 0.32542 -0.30040 -0.39590 0.09598 -0.00798 12 1PX 0.32350 -0.11399 -0.40499 -0.05716 -0.00465 13 1PY 0.38961 -0.39583 -0.19098 0.39973 -0.02166 14 1PZ -0.09267 -0.05573 0.40236 0.79947 0.01318 15 6 C 1S -0.00453 -0.01081 0.00785 -0.00459 0.03269 16 1PX 0.01839 0.02878 0.00177 0.02117 -0.04104 17 1PY 0.00050 -0.00663 -0.01072 -0.01216 0.00357 18 1PZ 0.01514 -0.00264 0.03009 -0.01012 0.07036 19 7 H 1S -0.01915 -0.02848 0.00012 -0.00393 0.00638 20 8 H 1S 0.05261 0.07809 -0.00600 0.01771 -0.01135 21 9 H 1S -0.01424 -0.00119 0.00992 -0.00282 -0.02232 22 10 H 1S 0.00428 0.01144 0.01451 -0.00338 0.08890 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03933 1.09644 13 1PY -0.05134 -0.04586 1.06592 14 1PZ 0.00990 0.02898 -0.02953 1.04958 15 6 C 1S -0.01060 -0.01277 0.01820 0.03164 1.11920 16 1PX 0.01277 0.00769 0.00471 0.00008 0.03933 17 1PY 0.01820 -0.00471 0.04773 0.09508 -0.05134 18 1PZ -0.03164 0.00008 -0.09508 -0.13923 -0.00990 19 7 H 1S 0.00229 0.00957 -0.00111 -0.00728 0.55356 20 8 H 1S 0.00386 0.00206 -0.00700 -0.01001 0.55679 21 9 H 1S 0.55679 -0.79036 0.04338 -0.17572 0.00386 22 10 H 1S 0.55356 0.27009 -0.68623 0.34083 0.00229 16 17 18 19 20 16 1PX 1.09644 17 1PY 0.04586 1.06592 18 1PZ 0.02898 0.02953 1.04958 19 7 H 1S -0.27009 -0.68623 -0.34083 0.84622 20 8 H 1S 0.79036 0.04338 0.17572 -0.00047 0.85116 21 9 H 1S -0.00206 -0.00700 0.01001 -0.00279 0.00861 22 10 H 1S -0.00957 -0.00111 0.00728 0.01501 -0.00279 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99013 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03796 9 1PZ 0.00000 0.00000 0.00000 0.99013 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09644 13 1PY 0.00000 0.00000 1.06592 14 1PZ 0.00000 0.00000 0.00000 1.04958 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.09644 17 1PY 0.00000 1.06592 18 1PZ 0.00000 0.00000 1.04958 19 7 H 1S 0.00000 0.00000 0.00000 0.84622 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03796 4 1PZ 0.99013 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97876 8 1PY 1.03796 9 1PZ 0.99013 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09644 13 1PY 1.06592 14 1PZ 1.04958 15 6 C 1S 1.11920 16 1PX 1.09644 17 1PY 1.06592 18 1PZ 1.04958 19 7 H 1S 0.84622 20 8 H 1S 0.85116 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112714 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112714 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331134 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331134 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.846219 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846219 Mulliken charges: 1 1 C -0.112714 2 H 0.141228 3 C -0.112714 4 H 0.141228 5 C -0.331134 6 C -0.331134 7 H 0.153781 8 H 0.148838 9 H 0.148838 10 H 0.153781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028515 3 C 0.028515 5 C -0.028515 6 C -0.028515 APT charges: 1 1 C -0.085370 2 H 0.149129 3 C -0.085370 4 H 0.149129 5 C -0.427454 6 C -0.427454 7 H 0.168159 8 H 0.195527 9 H 0.195527 10 H 0.168159 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063759 3 C 0.063759 5 C -0.063767 6 C -0.063767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061050065684D+01 E-N=-1.143414010591D+02 KE=-1.311232029962D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034308 -1.013617 2 O -0.942011 -0.919940 3 O -0.802814 -0.789237 4 O -0.683131 -0.673589 5 O -0.614221 -0.577705 6 O -0.544813 -0.475382 7 O -0.536724 -0.498304 8 O -0.471862 -0.460876 9 O -0.434981 -0.423343 10 O -0.413312 -0.383734 11 O -0.359010 -0.340434 12 V 0.019447 -0.241445 13 V 0.063583 -0.213479 14 V 0.159974 -0.164502 15 V 0.195755 -0.190136 16 V 0.210841 -0.215641 17 V 0.214464 -0.145267 18 V 0.217530 -0.160811 19 V 0.232870 -0.178400 20 V 0.233340 -0.205538 21 V 0.235902 -0.192311 22 V 0.242625 -0.195010 Total kinetic energy from orbitals=-1.311232029962D+01 Exact polarizability: 50.201 0.000 36.602 -3.206 0.000 11.230 Approx polarizability: 30.367 0.000 29.167 -1.596 0.000 7.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3240 -0.6714 -0.3170 0.3716 0.8908 1.1704 Low frequencies --- 77.7816 281.9627 431.2894 Diagonal vibrational polarizability: 1.8278292 2.9992309 5.6199094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.7816 281.9627 431.2894 Red. masses -- 1.6802 2.2349 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7317 7.4271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 0.05 0.07 0.07 2 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 3 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 4 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 0.12 -0.16 -0.20 5 6 -0.07 0.06 0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 6 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 7 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 -0.27 -0.07 0.29 8 1 0.04 0.05 0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 9 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 10 1 -0.17 0.18 0.39 0.38 0.11 0.22 -0.27 0.07 0.29 4 5 6 A A A Frequencies -- 601.7117 675.1922 915.3823 Red. masses -- 1.7108 1.3262 1.5078 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8414 0.5703 5.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 2 1 -0.02 0.12 0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 3 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 4 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 5 6 -0.05 -0.03 0.02 0.02 0.02 0.00 0.12 -0.01 0.03 6 6 -0.05 0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 -0.03 7 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 8 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 9 1 -0.11 0.38 0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 10 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.2895 972.9145 1038.6784 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6009 0.7726 0.9829 IR Inten -- 28.9779 4.7930 38.7342 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 1 -0.20 -0.19 0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 0.01 -0.02 -0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 4 1 -0.20 0.19 0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 5 6 0.01 0.00 0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 6 6 0.01 0.00 0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 7 1 -0.15 -0.05 0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 8 1 0.06 -0.03 -0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 9 1 0.06 0.03 -0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 1 -0.15 0.05 0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1646 1046.8587 1136.8477 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2269 IR Inten -- 18.1144 134.8042 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 2 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 3 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 4 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 5 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 6 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 7 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 8 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 9 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 10 1 0.09 -0.19 -0.46 0.13 -0.18 -0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3222 1285.9192 1328.6363 Red. masses -- 1.1427 1.3864 1.0873 Frc consts -- 1.0677 1.3507 1.1309 IR Inten -- 0.3133 0.2130 10.9224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.09 -0.05 -0.03 0.03 -0.03 0.00 2 1 0.60 -0.28 0.03 0.50 -0.29 0.01 -0.14 0.04 -0.02 3 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 0.03 0.03 0.00 4 1 0.60 0.28 0.03 -0.50 -0.29 -0.01 -0.14 -0.04 -0.02 5 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 0.02 0.03 -0.01 6 6 0.01 0.05 0.03 0.02 0.06 0.02 0.02 -0.03 -0.01 7 1 -0.19 0.12 0.01 -0.33 0.16 0.02 -0.46 0.15 -0.04 8 1 0.00 0.05 0.02 -0.01 0.08 0.03 -0.03 0.46 0.18 9 1 0.00 -0.05 0.02 0.01 0.08 -0.03 -0.03 -0.46 0.18 10 1 -0.19 -0.12 0.01 0.33 0.16 -0.02 -0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5024 1778.4224 1789.4493 Red. masses -- 1.2724 8.4043 9.0929 Frc consts -- 1.3673 15.6612 17.1549 IR Inten -- 24.4750 2.3375 0.9396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 3 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 4 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 5 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 6 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 7 1 0.42 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.08 8 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 9 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5936 2723.6252 2746.6132 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7147 4.7347 4.8129 IR Inten -- 34.4839 0.0558 73.5445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 2 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 3 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 4 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 5 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 6 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 7 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 8 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 9 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 10 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6817 2784.5719 2790.6056 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8380 IR Inten -- 128.3381 140.9155 74.7407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 3 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 5 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 6 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 7 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 8 1 0.24 -0.01 0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 9 1 -0.24 -0.01 -0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88291 322.60171 390.86927 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03256 0.26849 0.22159 Rotational constants (GHZ): 21.51500 5.59433 4.61725 Zero-point vibrational energy 206182.5 (Joules/Mol) 49.27879 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.91 405.68 620.53 865.73 971.45 (Kelvin) 1317.03 1345.67 1399.81 1494.42 1503.76 1506.19 1635.67 1811.88 1850.15 1911.61 1943.07 2558.75 2574.62 3915.76 3918.68 3951.76 3960.49 4006.37 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051311 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.624 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.867 Vibration 1 0.599 1.964 3.946 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250300D-23 -23.601540 -54.344554 Total V=0 0.331148D+13 12.520022 28.828416 Vib (Bot) 0.435327D-35 -35.361184 -81.422136 Vib (Bot) 1 0.264862D+01 0.423019 0.974037 Vib (Bot) 2 0.681162D+00 -0.166750 -0.383955 Vib (Bot) 3 0.403588D+00 -0.394061 -0.907360 Vib (Bot) 4 0.247721D+00 -0.606037 -1.395451 Vib (V=0) 0.575941D+01 0.760378 1.750834 Vib (V=0) 1 0.319540D+01 0.504525 1.161711 Vib (V=0) 2 0.134497D+01 0.128714 0.296375 Vib (V=0) 3 0.114256D+01 0.057879 0.133271 Vib (V=0) 4 0.105800D+01 0.024486 0.056382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368156D+05 4.566032 10.513678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002621 0.000020008 0.000009975 2 1 -0.000003608 -0.000010846 -0.000004115 3 6 0.000018694 -0.000007940 -0.000009847 4 1 -0.000011404 -0.000000956 0.000004210 5 6 -0.000003738 0.000001879 -0.000003101 6 6 0.000000434 -0.000003943 0.000002642 7 1 -0.000000500 0.000001190 -0.000000122 8 1 0.000001469 -0.000000255 -0.000003067 9 1 0.000000164 0.000001546 0.000003191 10 1 0.000001111 -0.000000684 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020008 RMS 0.000006807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012035 RMS 0.000003688 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10952 0.11244 0.13355 0.14013 Eigenvalues --- 0.26893 0.26927 0.27511 0.27648 0.28096 Eigenvalues --- 0.28164 0.42684 0.77719 0.78882 Angle between quadratic step and forces= 78.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023456 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06687 0.00001 0.00000 0.00005 0.00005 2.06692 R2 2.77942 -0.00001 0.00000 -0.00004 -0.00004 2.77938 R3 2.51981 0.00000 0.00000 0.00001 0.00001 2.51982 R4 2.06687 0.00001 0.00000 0.00005 0.00005 2.06692 R5 2.51981 0.00000 0.00000 0.00001 0.00001 2.51982 R6 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.12019 0.00000 0.00000 -0.00005 -0.00005 2.12013 A3 2.16675 0.00000 0.00000 0.00004 0.00004 2.16680 A4 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A5 2.16675 0.00000 0.00000 0.00004 0.00004 2.16680 A6 2.12019 0.00000 0.00000 -0.00006 -0.00006 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A9 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A10 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 0.75144 0.00000 0.00000 -0.00042 -0.00042 0.75101 D2 -2.37665 0.00000 0.00000 -0.00045 -0.00045 -2.37710 D3 -2.37665 0.00000 0.00000 -0.00045 -0.00045 -2.37710 D4 0.77845 0.00000 0.00000 -0.00047 -0.00047 0.77798 D5 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 D6 0.00166 0.00000 0.00000 0.00008 0.00008 0.00174 D7 -0.00489 0.00000 0.00000 0.00005 0.00005 -0.00484 D8 3.12883 0.00000 0.00000 0.00010 0.00010 3.12893 D9 3.12882 0.00000 0.00000 0.00011 0.00011 3.12893 D10 -0.00489 0.00000 0.00000 0.00005 0.00005 -0.00484 D11 0.00166 0.00000 0.00000 0.00008 0.00008 0.00174 D12 -3.13205 0.00000 0.00000 0.00002 0.00002 -3.13203 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.922170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3716 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1459 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3716 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1459 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4779 -DE/DX = 0.0 ! ! A7 A(3,5,9) 123.2581 -DE/DX = 0.0 ! ! A8 A(3,5,10) 123.463 -DE/DX = 0.0 ! ! A9 A(9,5,10) 113.2776 -DE/DX = 0.0 ! ! A10 A(1,6,7) 123.463 -DE/DX = 0.0 ! ! A11 A(1,6,8) 123.2581 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.2776 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0541 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.1719 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -136.172 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 44.6021 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -179.4535 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0952 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.2801 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 179.2686 -DE/DX = 0.0 ! ! D9 D(1,3,5,9) 179.2683 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) -0.28 -DE/DX = 0.0 ! ! D11 D(4,3,5,9) 0.0951 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) -179.4533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C4H6|ZW4415|08-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.0239120936,-0.9123580522,-0.0802670959|H,-0.45 03903147,-1.8073529467,-0.4929287141|C,-0.881808901,0.2353243817,0.080 2585992|H,-1.8625470266,-0.0179577298,0.4928953403|C,-0.5695218691,1.4 877481675,-0.2543099439|C,1.3146149638,-0.8997481976,0.2543267997|H,1. 8136996551,-0.0365718132,0.6722923787|H,1.9643648544,-1.7550733081,0.1 407684745|H,-1.2503924822,2.318514127,-0.1407553405|H,0.3860289768,1.7 725286014,-0.6722535678||Version=EM64W-G09RevD.01|State=1-A|HF=0.04645 22|RMSD=9.470e-010|RMSF=6.807e-006|ZeroPoint=0.0785308|Thermal=0.08344 79|Dipole=-0.0440941,-0.0347975,-0.0000027|DipoleDeriv=-0.0878607,-0.1 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GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:59:42 2018.